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Veratraldehyde

PubChem CID: 8419

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Compound Synonyms 3,4-Dimethoxybenzaldehyde, VERATRALDEHYDE, 120-14-9, Veratric aldehyde, Methylvanillin, Benzaldehyde, 3,4-dimethoxy-, Vanillin methyl ether, Veratral, 4-O-Methylvanillin, Veratrum aldehyde, Veratryl aldehyde, 3,4-Dimethoxy benzaldehyde, p-Veratric aldehyde, 3,4-Dimethoxybenzenecarbonal, Protocatechualdehyde dimethyl ether, Protocatechuic aldehyde dimethyl ether, 3,4-DIMETHOXY-BENZALDEHYDE, MFCD00003363, Protocatechuecaldehyde dimethyl ether, NSC 24521, FEMA No. 3109, CCRIS 6285, UNII-UI88P68JZD, EINECS 204-373-2, UI88P68JZD, BRN 0473899, DTXSID7026285, CHEBI:17098, AI3-08099, NSC-8500, NSC-24521, VERATRALDEHYDE [MI], 3, 4-Dimethoxybenzaldehyde, VERATRALDEHYDE [FCC], VERATRALDEHYDE [FHFI], DTXCID406285, Benzaldehyde,4-dimethoxy-, WLN: VHR CO1 DO1, VERAPAMIL HYDROCHLORIDE IMPURITY G [EP IMPURITY], Methyl vanillin, CAS-120-14-9, VERAPAMIL HYDROCHLORIDE IMPURITY G (EP IMPURITY), veratrumald, ratryl aldehyde, Veratrumaldehyde, FEMA 3109, 3,4-dimethoxy, 3,4dimethoxybenzaldehyde, 3,4-dimethoxybenzaldehyde (veratraldehyde), 3,4-dimethoxybenzaldeyde, 3,4 dimethoxybenzaldehyde, 3,4-dimethoxybenzaidehyde, 4,3-dimethoxybenzaldehyde, 4,5-dimethoxybenzaldehyde, 40-METHYLVANILLIN, bmse010220, SCHEMBL25202, Veratraldehyde, >=98%, FG, CHEMBL1088937, MSK3363, NSC8500, 3,4-Dimethoxybenzaldehyde, 99%, HY-N1096, NSC24521, Tox21_201566, Tox21_303074, BBL010373, s3214, STK188425, AKOS000118989, 1ST3363, CS-W019906, Dimethoxy-Benzaldehyde-O-Methylvanillin, FD54842, NCGC00091642-01, NCGC00091642-02, NCGC00091642-03, NCGC00257217-01, NCGC00259115-01, AC-10201, AC-34441, AS-11996, SY004136, Benzaldehyde, 3,4-dimethoxy-veratraldehyde, Veratraldehyde (3,4-Dimethoxybenzaldehyde), DB-014213, D0507, NS00013328, EN300-16145, C02201, AH-034/32845024, Q414395, Z53837671, F2190-0618, 204-373-2
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 35.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles COcccC=O))ccc6OC
Heavy Atom Count 12.0
Classyfire Class Benzene and substituted derivatives
Description Isolated from peppermint, raspberry, ginger and Bourbon vanilla. It is used in vanilla flavours. 3,4-Dimethoxybenzaldehyde is found in peppermint, herbs and spices, and fruits.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Methoxybenzenes
Isotope Atom Count 0.0
Molecular Complexity 147.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P16473, P00352, O01945, P05412
Iupac Name 3,4-dimethoxybenzaldehyde
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT210, NPT94
Xlogp 1.5
Superclass Benzenoids
Subclass Methoxybenzenes
Gsk 4 400 Rule True
Molecular Formula C9H10O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key WJUFSDZVCOTFON-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.2222222222222222
Logs -1.917
Rotatable Bond Count 3.0
State Solid
Logd 1.181
Synonyms 3, 4-Dimethoxybenzaldehyde, 3,4-DIMETHOXY-BENZALDEHYDE, 3,4-Dimethoxybenzenecarbonal, 4-O-Methylvanillin, Benzaldehyde, 3,4-dimethoxy-, Benzaldehyde, 3,4-dimethoxy-veratraldehyde, FEMA 3109, Methylvanillin, P-veratric aldehyde, Protocatechualdehyde dimethyl ether, Protocatechuecaldehyde dimethyl ether, Protocatechuic aldehyde dimethyl ether, Vanillin methyl ether, Veratral, Veratraldehyde, Veratric aldehyde, Veratrum aldehyde, Veratrumaldehyde, Veratryl aldehyde, 3,4-Dimethoxybenzaldehyde, 3,4-DIMETHOXY-benzaldehyde, P-Veratric aldehyde, 3,4-dimethoxy benzaldehyde, 34-dimethoxybenzaldehyde, veratraldehyde, veratric aldehyde
Substituent Name O-dimethoxybenzene, Dimethoxybenzene, Phenol ether, Benzoyl, Benzaldehyde, Anisole, Aryl-aldehyde, Alkyl aryl ether, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic homomonocyclic compound
Esol Class Very soluble
Functional Groups cC=O, cOC
Compound Name Veratraldehyde
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 166.063
Formal Charge 0.0
Monoisotopic Mass 166.063
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 166.17
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.8108912
Inchi InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
Smiles COC1=C(C=C(C=C1)C=O)OC
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Dimethoxybenzenes
Np Classifier Superclass Phenylpropanoids (C6-C3)