Standard Compound Records

Database Entry: cq_00963

2D-Structure

3D-Structure

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Basic Information

Name:3-Cresol;m-Cresol;3-Hydroxytoluene
Synonyms:3-Cresol;m-Cresol;3-Hydroxytoluene;1-Hydroxy-3-methylbenzene;1-Methyl-3-hydroxybenzene;108-39-4;3-Methylphenol;3019-89-4;AI3-00136;Bacticin;CCRIS 645;Caswell No. 261A;Celcure Dry Mix (chemicals for wood preserving);Cresol, all isomers;Cresol, m-;Cresol, m-isomer;EINECS 203-577-9;EPA Pesticide Chemical Code 022102;FEMA No. 3530;FEMA Number 2337;Franklin Cresolis;Gallex;HSDB 1815;M-CRESOL;Metacresol;Metacresol [USAN];NSC 8768;Phenol, 3-methyl-;RCRA waste number U052;Rover's Dog Shampoo;UN2076;m-Cresol [UN2076] [Poison, Corrosive];m-Cresylic acid;m-Hydroxytoluene;m-Kresol;m-Kresol [German];m-Methylphenol;m-Oxytoluene;m-Toluol;meta-Cresol;m-cresol;3-methylphenol;Cresol;Saponated cresol solution;m-Cresole;m-Cresylate;o(m and p)-Cresol;3-methyl-1-hydroxybenzene;meta-cresylic acid;hydroxy-3-methylbenzene;m-cresylic
Molecular Weight:108.13782
Formula:C7H8O
CAS:108-39-4;3019-89-4;1319-77-3
Isomeric SMILES:CC1=CC(=CC=C1)O
Canonical SMILES:CC1=CC(=CC=C1)O
InChI:InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
Experimental Water Solubility:
Predicted Water Solubility:9.07 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 24.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.95 [HANSCH,C ET AL. (1995); AVERAGE OF
Predicted LogP(octanol-water):1.93 [Predicted by ALOGPS]; 2.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01467
PubChem SID:151039
PubChem CID:342
ChemIDplus:000108394
CHEBI:17231
HMDB:|HMDB02539||HMDB02048|
PDB Component ID:|CRS|
MetaCyc ID:|CPD-112|
UM-BBD ID:|c0282|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00416 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H6616N_AN_A2.35N_AN_AN_A
2H7616N_AN_A2.35N_AN_AN_A
3H8616N_AN_A2.35N_AN_AN_A
4C310812,11,222130.0N_AN_A130.3
5C3121010,15,433121.5N_AN_A122.2
6C311910,14,344113.0N_AN_A112.7
7C3131115,14,555114.5N_AN_A116.1
8C4151312,13,1666140.0N_AN_A139.3
9C4141211,13,977158.5N_AN_A154.9
10C116146,7,8,151124.6N_AN_AN_A
11O9714,188N_AN_AN_AN_A
12H2210N_AN_A6.97N_AN_AN_A
13H4412N_AN_A6.78N_AN_AN_A
14H3311N_AN_A6.54N_AN_AN_A
15H5513N_AN_A6.53N_AN_AN_A
16H119N_AN_A9.83N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB02048||

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; hsa; aful2234; asp62977; asp76114; bhal86665; bpse28450; bsui204722; ceff196164; gvio251221; hpy; hsp64091; iloi283942; lpla220668; mkan190192; mlot381; neur228410; nsp103690; oihe182710; rpal258594; save227882; selo269084; sepi176279; ssol2287; ssp84588; stok111955; vvul216895; wsuc844; aau; aba; abo; aci; afm; atc; atu; baa; ban; bat; bay; bbt; bca; bcl; bcz; bma; bme; bmf; bml; bmn; bmv; bpd; bpl; bpm; bps; bra; bte; btk; bxe; cbd; cgb; dno; eath; egra; ehvu; eles; emte; epta; esbi; esof; estu; etae; evvi; ezma; fal; ftw; hso; mav; mbo; mfa; mlo; mms; msm; mtc; mtu; nfa; ots; pic; psp; rba; rde; ret; reu; rle; rme; rsp; saa; sab; sco; sen; sep; ser; sma; sme; ssp; tfu; tth; xom; ypi
Location:Fridge C UW Box 2 B1
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc;um-bbd
Similar Structure:
Comments: drug