Standard Compound Records

Database Entry: cq_00983

2D-Structure

3D-Structure

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Basic Information

Name:Guaiacol;o-Methoxyphenol;Catechol monomethyl ether
Synonyms:Guaiacol;o-Methoxyphenol;Catechol monomethyl ether;1-Hydroxy-2-methoxybenzene;2-Hydroxyanisole;2-Methoxy-4-propenylphenol;2-Methoxyphenol;4-Propenylguaiacol;90-05-1;AI3-05615;Anastil;CCRIS 2943;EINECS 201-964-7;FEMA No. 2532;Guaiacol (natural);Guaiacol [JAN];Guaiastil;Guaicol;Guaicolina;Guajacol;Guajakol [Czech];Guajol;Guasol;HSDB 4241;Methylcatechol;NSC 3815;O-METHOXYPHENOL;O-Methyl catechol;Phenol, 2-methoxy-;Phenol, o-methoxy-;Propenylguaiacol;Pyrocatechol methyl ester;Pyrocatechol monomethyl ether;Pyroguaiac acid;o-Guaiacol;o-Hydroxyanisole;2-methoxyphenol;HMDB01398;;2-methoxy-Phenol;Creodon;Guajakol;Methoxyphenol;Methylcatachol;guaiacol (liquid) extra pure;guiacol;o-methoxy-Phenol
Molecular Weight:124.13722
Formula:C7H8O2
CAS:90-05-1
Isomeric SMILES:COC1=CC=CC=C1O
Canonical SMILES:COC1=CC=CC=C1O
InChI:InChI=1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
Experimental Water Solubility:18.7 mg/mL at 15 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:65.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.32 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.32 [Predicted by ALOGPS]; 1.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01502
PubChem SID:150018
PubChem CID:460
ChemIDplus:000090051
CHEBI:28591
HMDB:|HMDB01398|
PDB Component ID:
MetaCyc ID:|CPD-400|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00396 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1171510,6,7,81156.1N_AN_A55.8
2C311912,13,222122.5N_AN_A120.1
3C3121011,14,333122.5N_AN_A121.4
4C3131111,15,444117.0N_AN_A114.5
5C3141212,16,555115.5N_AN_A110.7
6C4151313,16,966145.5N_AN_A145.6
7C4161414,15,1077151.5N_AN_A146.5
8O9715,188N_AN_AN_AN_A
9O10817,1699N_AN_AN_AN_A
10H6617N_AN_A3.73N_AN_AN_A
11H7617N_AN_A3.73N_AN_AN_A
12H8617N_AN_A3.73N_AN_AN_A
13H2211N_AN_A6.8N_AN_AN_A
14H3312N_AN_A6.88N_AN_AN_A
15H4413N_AN_A6.62N_AN_AN_A
16H5514N_AN_A6.6N_AN_AN_A
17H119N_AN_A9.83N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01398||

C12N14 Mass data:124.052429501
C13N14 Mass data:131.075913366
C12N15 Mass data:124.052429501
C13N15 Mass data:131.075913366

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 2 C4
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: