Standard Compound Records

Database Entry: cq_00508

2D-Structure

3D-Structure

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Basic Information

Name:4-Hydroxy-3-methoxy-benzaldehyde;Vanillin;Vanillaldehyde;4-Hydroxy-3-methoxybenzaldehyde
Synonyms:4-Hydroxy-3-methoxy-benzaldehyde;Vanillin;Vanillaldehyde;4-Hydroxy-3-methoxybenzaldehyde;121-33-5;2-Methoxy-4-formylphenol;3-Methoxy-4-hydroxybenzaldehyde;4-08-00-01763 (Beilstein Handbook Reference);4-Formyl-2-methoxyphenol;4-Hydroxy-5-methoxybenzaldehyde;4-Hydroxy-m-anisaldehyde;52447-63-9;8014-42-4;AI3-00093;BRN 0472792;Benzaldehyde, 4-hydroxy-3-methoxy-;CCRIS 2687;EINECS 204-465-2;FEMA No. 3107;HSDB 1027;Lioxin;Methylprotocatechuic aldehyde;NSC 15351;Protocatechualdehyde 3-methyl ether;Protocatechualdehyde, methyl-;VANILLIN;Vanilla;Vanillic aldehyde;Vanillin (natural);Vanillin [USAN];Vanilline;Zimco;m-Anisaldehyde, 4-hydroxy-;p-Hydroxy-m-methoxybenzaldehyde;p-Vanillin;4-hydroxy-3-methoxy-benzaldehyde
Molecular Weight:152.14732
Formula:C8H8O3
CAS:121-33-5;52447-63-9;8014-42-4
Isomeric SMILES:COC1=C(C=CC(=C1)C=O)O
Canonical SMILES:COC1=C(C=CC(=C1)C=O)O
InChI:InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
Experimental Water Solubility:1.1E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:5.04 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.21 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.31 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00755
PubChem SID:151625
PubChem CID:1183
ChemIDplus:000121335
CHEBI:18346
HMDB:
PDB Component ID:
MetaCyc ID:|VANILLIN|
UM-BBD ID:|c0193|
BMRB ID:|vanillin|

NMR related

MMCD Experimental_NMR: expnmr_00343 || expnmr_00617 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1191711,6,7,81156.1N_AN_A56.45
2C3141213,18,422123.5N_AN_A128.20
3C3131114,16,333117.5N_AN_A115.55
4C3151318,17,544115.5N_AN_A110.15
5C3121018,9,255191.0N_AN_A192.50
6C4181614,15,1266130.5N_AN_A130.55
7C4161413,17,1077151.5N_AN_A153.14
8C4171515,16,1188152.0N_AN_A148.50
9O10816,11010N_AN_AN_AN_A
10O971299N_AN_AN_AN_A
11O11919,171111N_AN_AN_AN_A
12H6619N_AN_A3.83N_AN_AN_A
13H7619N_AN_A3.83N_AN_AN_A
14H8619N_AN_A3.83N_AN_AN_A
15H4414N_AN_A7.2N_AN_AN_A
16H3313N_AN_A6.81N_AN_AN_A
17H5515N_AN_A7.15N_AN_AN_A
18H2212N_AN_A9.87N_AN_AN_A
19H1110N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:152.047344123
C13N14 Mass data:160.074182826
C12N15 Mass data:152.047344123
C13N15 Mass data:160.074182826

Miscellanea

Order_Status:DONE
Organism:map; ko; nar; rha; meta; msme246196; mtbrv; nsp103690; pmar167539; psyr223283; selo269084; ssp1148; telo197221
Location:Fridge C UW Box 1 H6
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: