Standard Compound Records

Database Entry: cq_03541

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:4-Hydroxy-3-methoxy-benzenemethanol;Vanillyl alcohol;4-Hydroxy-3-methoxybenzyl alcohol;4-Hydroxy-3-methoxybenzenemethanol
Synonyms:4-Hydroxy-3-methoxy-benzenemethanol;Vanillyl alcohol;4-Hydroxy-3-methoxybenzyl alcohol;4-Hydroxy-3-methoxybenzenemethanol;4-HYDROXY-3-METHOXY-BENZYL ALCOHOL;4-Hydroxy-3-methoxyphenylmethanol;498-00-0;AI3-24186;Benzenemethanol, 4-hydroxy-3-methoxy-;EINECS 207-852-4;FEMA No. 3737;NSC 3993;Vanillic alcohol;Vanillin alcohol;2-methoxy-4-methylol-phenol;4-(hydroxymethyl)-2-methoxy-phenol;3-Methoxy-4-hydroxybenzyl alcohol;4-(Hydroxymethyl)-2-methoxyphenol;4-Hydroxy-3-methoxyphenyl methanol;V 0018;V 0018 (alcohol)
Molecular Weight:154.1632
Formula:C8H10O3
CAS:498-00-0
Isomeric SMILES:COC1=C(C=CC(=C1)CO)O
Canonical SMILES:COC1=C(C=CC(=C1)CO)O
InChI:InChI=1/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
Experimental Water Solubility:2000 mg/L [BEILSTEIN]
Predicted Water Solubility:29.38 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.42 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06317
PubChem SID:203633
PubChem CID:62348
ChemIDplus:000498000
CHEBI:18353
HMDB:
PDB Component ID:
MetaCyc ID:|VANILLYL-ALCOHOL|
UM-BBD ID:|c0588|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00467 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1201713,6,7,81156.1N_AN_AN_A
2C3151214,19,422121.0N_AN_AN_A
3C3141115,17,333117.0N_AN_AN_A
4C3161319,18,544112.5N_AN_AN_A
5C2211819,12,9,105568.3N_AN_AN_A
6C4191615,16,2166135.0N_AN_AN_A
7C4171414,18,1177144.5N_AN_AN_A
8C4181516,17,1388151.5N_AN_AN_A
9O12921,299N_AN_AN_AN_A
10O11817,11010N_AN_AN_AN_A
11O131020,181111N_AN_AN_AN_A
12H6620N_AN_A3.77N_AN_AN_A
13H7620N_AN_A3.77N_AN_AN_A
14H8620N_AN_A3.77N_AN_AN_A
15H9721N_AN_A4.79N_AN_AN_A
16H10721N_AN_A4.79N_AN_AN_A
17H4415N_AN_A6.58N_AN_AN_A
18H3314N_AN_A6.55N_AN_AN_A
19H5516N_AN_A6.53N_AN_AN_A
20H2212N_AN_A5.39N_AN_AN_A
21H1111N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:154.062994187
C13N14 Mass data:162.08983289
C12N15 Mass data:154.062994187
C13N15 Mass data:162.08983289

Miscellanea

Order_Status:DONE
Organism:map; ko; nar; rha; meta
Location:Fridge C UW Box 4 G7
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: