Standard Compound Records

Database Entry: cq_01005

2D-Structure

3D-Structure

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Basic Information

Name:o-Cresol;2-Hydroxytoluene;o-Methylphenol
Synonyms:o-Cresol;2-Hydroxytoluene;o-Methylphenol;1-Hydroxy-2-methylbenzene;2-Cresol;2-Hydroxy-1-methylbenzene;2-Methylphenol;3235-09-4;4549-72-8;67674-51-5;95-48-7;AI3-00137;CCRIS 646;Cresol, all isomers;Cresol, o-;Cresol, o-isomer;Cresol, ortho-;EINECS 202-423-8;FEMA No. 3480;HSDB 1813;NSC 23076;O-CRESOL;Orthocresol;Phenol, 2-methyl-;RCRA waste number U052;UN2076;o-Cresol [UN2076] [Poison, Corrosive];o-Cresylic acid;o-Hydroxytoluene;o-Kresol [German];o-Methylphenylol;o-Oxytoluene;o-Toluol;o-cresol;2-methylphenol
Molecular Weight:108.13782
Formula:C7H8O
CAS:3235-09-4;4549-72-8;67674-51-5;95-48-7
Isomeric SMILES:CC1=CC=CC=C1O
Canonical SMILES:CC1=CC=CC=C1O
InChI:InChI=1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
Experimental Water Solubility:2.59E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:27.80 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.95 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.89 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01542
PubChem SID:150287
PubChem CID:335
ChemIDplus:000095487
CHEBI:28054
HMDB:|HMDB02055|
PDB Component ID:
MetaCyc ID:|CPD-109|
UM-BBD ID:|c0281|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00377 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1161415,6,7,81118.1N_AN_A15.9
2C311910,13,322121.5N_AN_A119.0
3C310811,12,233127.0N_AN_A126.8
4C3131111,15,544130.5N_AN_A130.8
5C3121010,14,455116.0N_AN_A114.9
6C4151316,13,1466126.0N_AN_A124.1
7C4141212,15,977156.0N_AN_A155.7
8O9714,188N_AN_AN_AN_A
9H6616N_AN_A2.35N_AN_AN_A
10H7616N_AN_A2.35N_AN_AN_A
11H8616N_AN_A2.35N_AN_AN_A
12H3311N_AN_A6.7N_AN_AN_A
13H2210N_AN_A7.04N_AN_AN_A
14H5513N_AN_A6.89N_AN_AN_A
15H4412N_AN_A6.61N_AN_AN_A
16H119N_AN_A9.83N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB02055||

C12N14 Mass data:108.057514879
C13N14 Mass data:115.080998743
C12N15 Mass data:108.057514879
C13N15 Mass data:115.080998743

Miscellanea

Order_Status:DONE
Organism:bba; bja; bur; cal; cgl; ddha; dmgr; dncr; egma; emtr; eosa; ftu; map; vfi; azo; ftf; fth; ftl; ko; reh; rha; xac; xcb; xcc; xcv; xoo; aful2234; bbac264462; bjap224911; bpse28450; bsui204722; ceff196164; cglu196627-1; cglu196627; frant; gvio251221; hpy; iloi283942; lpne272624; mkan190192; mtbcdc; nfar247156; nsp103690; reut264198; rpal258594; rsph272943; save227882; selo269084; sepi176279; ssol2287; ssp84588; stok111955; tthe300852; vvul216895; wsuc844; xaxo190486; xcam314565; aba; afm; bbt; ftw; pic; xom; hsa
Location:Fridge C UW Box 2 D7
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd;hmdb
Similar Structure:
Comments: