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[ CAS No. 51234-09-4 ]

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3d Animation Molecule Structure of 51234-09-4
Chemical Structure| 51234-09-4
Chemical Structure| 51234-09-4
Structure of 51234-09-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51234-09-4 ]

CAS No. :51234-09-4 MDL No. :MFCD03428551
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :180.20 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 51234-09-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.78
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 1.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.23 mg/ml ; 0.00683 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.6 mg/ml ; 0.00889 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.186 mg/ml ; 0.00103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 51234-09-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P310-P312-P330-P332+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 51234-09-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 51234-09-4 ]

[ 51234-09-4 ] Synthesis Path-Downstream   1~43

  • 1
  • [ 79-24-3 ]
  • [ 51234-09-4 ]
  • [ 139122-90-0 ]
YieldReaction ConditionsOperation in experiment
With ammonium acetate; acetic acid
  • 2
  • [ 75-52-5 ]
  • [ 51234-09-4 ]
  • [ 80547-81-5 ]
YieldReaction ConditionsOperation in experiment
64% With ammonium acetate In acetic acid for 2h; Heating;
With ammonium acetate; acetic acid
  • 3
  • [ 5417-19-6 ]
  • [ 51234-09-4 ]
YieldReaction ConditionsOperation in experiment
With chloroform; hexamethylenetetramine beim Erwaermen des Reaktionsprodukts mit wss. Essigsaeure;
  • 4
  • [ 51234-09-4 ]
  • [ 109962-81-4 ]
YieldReaction ConditionsOperation in experiment
With hydrogen bromide
  • 5
  • [ 51234-09-4 ]
  • [ 5722-94-1 ]
YieldReaction ConditionsOperation in experiment
With potassium permanganate In acetone
  • 6
  • [ 4885-02-3 ]
  • [ 4463-33-6 ]
  • [ 51234-09-4 ]
YieldReaction ConditionsOperation in experiment
95% With tin(IV) chloride In dichloromethane a) 0 deg C, 1 h, b) 0 deg C, 1 h, c) to room temperature;
With titanium tetrachloride In dichloromethane at 25℃; for 2h;
  • 7
  • [ 51234-09-4 ]
  • [ 1100-88-5 ]
  • [ 144412-67-9 ]
  • [ 144412-66-8 ]
YieldReaction ConditionsOperation in experiment
With sodium ethanolate 1) ethanol, room temperature, 10 min, 2) ethanol, room temperature, 2 h; Yield given. Multistep reaction. Yields of byproduct given;
  • 8
  • [ 51234-09-4 ]
  • [ 88122-12-7 ]
YieldReaction ConditionsOperation in experiment
94% With water; boron tribromide In dichloromethane
With boron tribromide In dichloromethane 1.) -78 deg C, 30 min, 2.) 25 deg C, 2 h;
  • 9
  • [ 80547-78-0 ]
  • [ 51234-09-4 ]
YieldReaction ConditionsOperation in experiment
88% With pyridinium chlorochromate In dichloromethane for 1h; Ambient temperature;
  • 10
  • [ 51234-09-4 ]
  • [ 80547-78-0 ]
YieldReaction ConditionsOperation in experiment
With lithium aluminium tetrahydride In diethyl ether Ambient temperature;
  • 11
  • [ 88122-12-7 ]
  • [ 77-78-1 ]
  • [ 51234-09-4 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide In water at 100℃;
  • 12
  • [1-(3,4-Dimethoxy-2-methyl-phenyl)-meth-(E)-ylidene]-(1-isopropyl-2-methyl-propyl)-amine [ No CAS ]
  • [ 51234-09-4 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride In tetrahydrofuran Heating; Yield given;
YieldReaction ConditionsOperation in experiment
With potassium permanganate; acetone
  • 14
  • [ 141-82-2 ]
  • [ 51234-09-4 ]
  • [ 184850-56-4 ]
YieldReaction ConditionsOperation in experiment
With piperidine; pyridine at 100 - 140℃; for 2h;
  • 15
  • [ 51234-09-4 ]
  • ethyl 3-(2-bromomethyl-3,4-dimethoxyphenyl)-2-propenoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: pyridine; piperidine / 2 h / 100 - 140 °C 2: H2SO4 / 2 h / Heating 3: 6.22 g / N-bromosuccinimide; benzoyl peroxide / CCl4 / 8 h / Heating
  • 16
  • [ 51234-09-4 ]
  • [ 868562-32-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: pyridine; piperidine / 2 h / 100 - 140 °C 2: H2SO4 / 2 h / Heating 3: 6.22 g / N-bromosuccinimide; benzoyl peroxide / CCl4 / 8 h / Heating 4: 90 percent / dimethylformamide / 1.5 h / 20 °C 5: 92.8 percent / HCl / 1 h / Heating 6: 94 percent / H2 / Pd/C / ethanol; CH2Cl2 / 20 °C / ambient pressure 7: 55 percent / potassium tert-butoxide / benzene / 0.5 h / Heating
  • 17
  • [ 51234-09-4 ]
  • ethyl 3-(2-cyanomethyl-3,4-dimethoxyphenyl)-2-propenoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: pyridine; piperidine / 2 h / 100 - 140 °C 2: H2SO4 / 2 h / Heating 3: 6.22 g / N-bromosuccinimide; benzoyl peroxide / CCl4 / 8 h / Heating 4: 90 percent / dimethylformamide / 1.5 h / 20 °C
  • 18
  • [ 51234-09-4 ]
  • ethyl 3-(3,4-dimethoxy-2-(ethoxycarbonylmethyl)phenyl)-2-propenoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: pyridine; piperidine / 2 h / 100 - 140 °C 2: H2SO4 / 2 h / Heating 3: 6.22 g / N-bromosuccinimide; benzoyl peroxide / CCl4 / 8 h / Heating 4: 90 percent / dimethylformamide / 1.5 h / 20 °C 5: 92.8 percent / HCl / 1 h / Heating
  • 19
  • [ 51234-09-4 ]
  • [ 868562-31-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: pyridine; piperidine / 2 h / 100 - 140 °C 2: H2SO4 / 2 h / Heating 3: 6.22 g / N-bromosuccinimide; benzoyl peroxide / CCl4 / 8 h / Heating 4: 90 percent / dimethylformamide / 1.5 h / 20 °C 5: 92.8 percent / HCl / 1 h / Heating 6: 94 percent / H2 / Pd/C / ethanol; CH2Cl2 / 20 °C / ambient pressure
  • 20
  • [ 51234-09-4 ]
  • [ 90266-15-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: pyridine; piperidine / 2 h / 100 - 140 °C 2: H2SO4 / 2 h / Heating 3: 6.22 g / N-bromosuccinimide; benzoyl peroxide / CCl4 / 8 h / Heating 4: 90 percent / dimethylformamide / 1.5 h / 20 °C 5: 92.8 percent / HCl / 1 h / Heating 6: 94 percent / H2 / Pd/C / ethanol; CH2Cl2 / 20 °C / ambient pressure 7: 55 percent / potassium tert-butoxide / benzene / 0.5 h / Heating 8: 73 percent / sodium chloride; water / dimethylsulfoxide / 2.5 h / 150 °C
  • 21
  • [1-(3,4-Dimethoxy-phenyl)-meth-(E)-ylidene]-(1-isopropyl-2-methyl-propyl)-amine [ No CAS ]
  • [ 51234-09-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) n-BuLi / 1) ether, hexane, -78 deg C --> rt; 2) ether, hexane, -78 deg C --> rt 2: aq. HCl / tetrahydrofuran / Heating
  • 22
  • [ 58343-46-7 ]
  • [ 51234-09-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: BCl3*SMe2 / 1,2-dichloro-ethane / 83 °C 2: NaOH / H2O / 100 °C
  • 23
  • [ 51234-09-4 ]
  • (6-Bromo-3,4-dimethoxy-2-methyl-phenyl)-methanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: LiAlH4 / diethyl ether / Ambient temperature 2: DMAP, pyridine / CH2Cl2 / Ambient temperature 3: Br2 / acetic acid / Ambient temperature 4: K2CO3 / methanol; tetrahydrofuran / Ambient temperature
  • 24
  • [ 51234-09-4 ]
  • [ 173040-53-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: LiAlH4 / diethyl ether / Ambient temperature 2: DMAP, pyridine / CH2Cl2 / Ambient temperature 3: Br2 / acetic acid / Ambient temperature 4: K2CO3 / methanol; tetrahydrofuran / Ambient temperature 5: Dess-Martin periodinane / CH2Cl2 / Ambient temperature
  • 25
  • [ 51234-09-4 ]
  • Acetic acid 3,4-dimethoxy-2-methyl-benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: LiAlH4 / diethyl ether / Ambient temperature 2: DMAP, pyridine / CH2Cl2 / Ambient temperature
  • 26
  • [ 51234-09-4 ]
  • Acetic acid 6-bromo-3,4-dimethoxy-2-methyl-benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: LiAlH4 / diethyl ether / Ambient temperature 2: DMAP, pyridine / CH2Cl2 / Ambient temperature 3: Br2 / acetic acid / Ambient temperature
  • 27
  • [ 51234-09-4 ]
  • (S)-1-(6-Bromo-3,4-dimethoxy-2-methyl-phenyl)-3-phenyl-butan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: LiAlH4 / diethyl ether / Ambient temperature 2: DMAP, pyridine / CH2Cl2 / Ambient temperature 3: Br2 / acetic acid / Ambient temperature 4: K2CO3 / methanol; tetrahydrofuran / Ambient temperature 5: Dess-Martin periodinane / CH2Cl2 / Ambient temperature 6: 78 percent / 1.) Mg / tetrahydrofuran / 1.) RT down to 0 deg C, 0.5 h; 2.) 0 deg C 7: (COCl)2/DMSO, Et3N / CH2Cl2 / 1 h / -78 deg C up to RT
  • 28
  • [ 51234-09-4 ]
  • (S)-1-(6-Bromo-3,4-dimethoxy-2-methyl-phenyl)-3-phenyl-butan-1-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: LiAlH4 / diethyl ether / Ambient temperature 2: DMAP, pyridine / CH2Cl2 / Ambient temperature 3: Br2 / acetic acid / Ambient temperature 4: K2CO3 / methanol; tetrahydrofuran / Ambient temperature 5: Dess-Martin periodinane / CH2Cl2 / Ambient temperature 6: 78 percent / 1.) Mg / tetrahydrofuran / 1.) RT down to 0 deg C, 0.5 h; 2.) 0 deg C
  • 29
  • [ 51234-09-4 ]
  • [ 173040-54-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: LiAlH4 / diethyl ether / Ambient temperature 2: DMAP, pyridine / CH2Cl2 / Ambient temperature 3: Br2 / acetic acid / Ambient temperature 4: K2CO3 / methanol; tetrahydrofuran / Ambient temperature 5: Dess-Martin periodinane / CH2Cl2 / Ambient temperature 6: 78 percent / 1.) Mg / tetrahydrofuran / 1.) RT down to 0 deg C, 0.5 h; 2.) 0 deg C 7: (COCl)2/DMSO, Et3N / CH2Cl2 / 1 h / -78 deg C up to RT 8: TMSOTf / CH2Cl2 / 4 h / -78 °C
  • 30
  • [ 51234-09-4 ]
  • C21H26O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 9 steps 1: LiAlH4 / diethyl ether / Ambient temperature 2: DMAP, pyridine / CH2Cl2 / Ambient temperature 3: Br2 / acetic acid / Ambient temperature 4: K2CO3 / methanol; tetrahydrofuran / Ambient temperature 5: Dess-Martin periodinane / CH2Cl2 / Ambient temperature 6: 78 percent / 1.) Mg / tetrahydrofuran / 1.) RT down to 0 deg C, 0.5 h; 2.) 0 deg C 7: (COCl)2/DMSO, Et3N / CH2Cl2 / 1 h / -78 deg C up to RT 8: TMSOTf / CH2Cl2 / 4 h / -78 °C 9: 1.) 0.1M LDA / tetrahydrofuran / 1.) -78 deg C, 2 h; 2.) up to RT over 12 h
  • 31
  • [ 51234-09-4 ]
  • [ 173040-55-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 9 steps 1: LiAlH4 / diethyl ether / Ambient temperature 2: DMAP, pyridine / CH2Cl2 / Ambient temperature 3: Br2 / acetic acid / Ambient temperature 4: K2CO3 / methanol; tetrahydrofuran / Ambient temperature 5: Dess-Martin periodinane / CH2Cl2 / Ambient temperature 6: 78 percent / 1.) Mg / tetrahydrofuran / 1.) RT down to 0 deg C, 0.5 h; 2.) 0 deg C 7: (COCl)2/DMSO, Et3N / CH2Cl2 / 1 h / -78 deg C up to RT 8: TMSOTf / CH2Cl2 / 4 h / -78 °C 9: 1.) 0.1M LDA / tetrahydrofuran / 1.) -78 deg C, 2 h; 2.) up to RT over 12 h
  • 32
  • [ 51234-09-4 ]
  • [ 97073-43-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: BBr3 / CH2Cl2 / 1.) -78 deg C, 30 min, 2.) 25 deg C, 2 h 2: 76 percent / KI, K2CO3 / acetone / 7 h / Heating
  • 33
  • [ 51234-09-4 ]
  • [ 97102-11-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: BBr3 / CH2Cl2 / 1.) -78 deg C, 30 min, 2.) 25 deg C, 2 h 2: 76 percent / KI, K2CO3 / acetone / 7 h / Heating 3: 86 percent / NH4OAc / acetic acid / 1.5 h / Heating 4: 82 percent / 90percent HNO3 / acetic acid / 2.5 h / Ambient temperature 5: 96 percent / silica gel, Fe / acetic acid; toluene / 1 h / Heating
  • 34
  • [ 51234-09-4 ]
  • [ 97073-54-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: BBr3 / CH2Cl2 / 1.) -78 deg C, 30 min, 2.) 25 deg C, 2 h 2: 76 percent / KI, K2CO3 / acetone / 7 h / Heating 3: 86 percent / NH4OAc / acetic acid / 1.5 h / Heating 4: 82 percent / 90percent HNO3 / acetic acid / 2.5 h / Ambient temperature 5: 96 percent / silica gel, Fe / acetic acid; toluene / 1 h / Heating 6: acetic acid / ethanol; H2O / 14 h / 0 - 25 °C
  • 35
  • [ 51234-09-4 ]
  • [ 97073-46-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: BBr3 / CH2Cl2 / 1.) -78 deg C, 30 min, 2.) 25 deg C, 2 h 2: 76 percent / KI, K2CO3 / acetone / 7 h / Heating 3: 86 percent / NH4OAc / acetic acid / 1.5 h / Heating
  • 36
  • [ 51234-09-4 ]
  • [ 97073-49-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: BBr3 / CH2Cl2 / 1.) -78 deg C, 30 min, 2.) 25 deg C, 2 h 2: 76 percent / KI, K2CO3 / acetone / 7 h / Heating 3: 86 percent / NH4OAc / acetic acid / 1.5 h / Heating 4: 82 percent / 90percent HNO3 / acetic acid / 2.5 h / Ambient temperature
  • 37
  • [ 4463-33-6 ]
  • [ 51234-09-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 70 percent / polyphosphoric acid / 1.5 h / 45 - 50 °C 2: 81.5 percent / aq. NaOCl / 0.67 h / 60 - 70 °C 3: 74 percent / LiAlH4 / tetrahydrofuran / 12 h / Heating 4: 88 percent / pyridinium chlorochromate / CH2Cl2 / 1 h / Ambient temperature
  • 38
  • [ 5417-20-9 ]
  • [ 51234-09-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 81.5 percent / aq. NaOCl / 0.67 h / 60 - 70 °C 2: 74 percent / LiAlH4 / tetrahydrofuran / 12 h / Heating 3: 88 percent / pyridinium chlorochromate / CH2Cl2 / 1 h / Ambient temperature
  • 39
  • [ 5722-94-1 ]
  • [ 51234-09-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 74 percent / LiAlH4 / tetrahydrofuran / 12 h / Heating 2: 88 percent / pyridinium chlorochromate / CH2Cl2 / 1 h / Ambient temperature
  • 40
  • [ 51234-09-4 ]
  • [ 80547-74-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 64 percent / ammonium acetate / acetic acid / 2 h / Heating 2: 85 percent / conc. HNO3 / acetic acid / 3 h / Ambient temperature 3: 37 percent / Fe, glacial acetic acid / 2 h / Heating 4: 37 percent / 48percent HBr / 0.25 h / Heating
  • 41
  • [ 51234-09-4 ]
  • [ 80547-84-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 64 percent / ammonium acetate / acetic acid / 2 h / Heating 2: 85 percent / conc. HNO3 / acetic acid / 3 h / Ambient temperature 3: 37 percent / Fe, glacial acetic acid / 2 h / Heating
  • 42
  • [ 51234-09-4 ]
  • [ 80547-82-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 64 percent / ammonium acetate / acetic acid / 2 h / Heating 2: 85 percent / conc. HNO3 / acetic acid / 3 h / Ambient temperature
  • 43
  • [ 488-17-5 ]
  • [ 51234-09-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 83 percent / K2CO3 / acetone / 3 h / Heating 2: 70 percent / polyphosphoric acid / 1.5 h / 45 - 50 °C 3: 81.5 percent / aq. NaOCl / 0.67 h / 60 - 70 °C 4: 74 percent / LiAlH4 / tetrahydrofuran / 12 h / Heating 5: 88 percent / pyridinium chlorochromate / CH2Cl2 / 1 h / Ambient temperature
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