Standard Compound Records

Database Entry: cq_00397

2D-Structure

3D-Structure

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Basic Information

Name:Benzyl alcohol;alpha-Hydroxytoluene;Benzenemethanol;Phenylmethanol;Phenylcarbinol;Hydroxymethylbenzene
Synonyms:Benzyl alcohol;alpha-Hydroxytoluene;Benzenemethanol;Phenylmethanol;Phenylcarbinol;Hydroxymethylbenzene;(Hydroxymethyl)benzene;100-51-6;1336-27-2;185532-71-2;4-06-00-02222 (Beilstein Handbook Reference);AI3-01680;Alcohol bencilico [INN-Spanish];Alcoholum benzylicum [INN-Latin];Alcool benzilico [DCIT];Alcool benzylique;Alcool benzylique [INN-French];BENZYL ALCOHOL;BRN 0878307;Benzal alcohol;Benzenecarbinol;Benzoyl alcohol;Benzyl alcohol (natural);Benzyl alcohol [USAN:INN:JAN];Benzylicum;CCRIS 2081;Caswell No. 081F;EINECS 202-859-9;EPA Pesticide Chemical Code 009502;Euxyl K 100;FEMA No. 2137;HSDB 46;Hydroxytoluene;Itch-X;Methanol, phenyl-;NCI-C06111;NSC 8044;Phenolcarbinol;Phenylcarbinolum;Phenylmethyl alcohol;alpha-Toluenol;phenylmethanol;Alcohol 5% in Dextrose 5%;BENZYL-ALCOHOL;BENZYLALCOHOLAR;Bentalol;Benzyl Aclohol;Benzyl Alcohol BP;BenzylAlcohol;Methanol benzene;a-Hydroxytoluene;a-Toluenol;benzenmethanol;benzyl alcohol gr;enzylalcohol
Molecular Weight:108.13782
Formula:C7H8O
CAS:100-51-6;1336-27-2;185532-71-2
Isomeric SMILES:C1=CC=C(C=C1)CO
Canonical SMILES:C1=CC=C(C=C1)CO
InChI:InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Experimental Water Solubility:42.9 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:26.4 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.10 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.07 [Predicted by ALOGPS]; 1.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00556
PubChem SID:150583
PubChem CID:244
ChemIDplus:000100516
CHEBI:17987
HMDB:|HMDB03119|
PDB Component ID:
MetaCyc ID:|34-DIMETHYLBENZYL-ALCOHOL|
UM-BBD ID:|c0278|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00371 ||

HMDB_EXPERIMENTAL_HSQC: HMDB03119||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C310711,12,211127.5N_AN_A127.5
2C311810,13,322129.0N_AN_A128.8
3C312810,14,432129.0N_AN_A128.8
4C313911,15,544127.0N_AN_A127.5
5C314912,15,654127.0N_AN_A127.5
6C2161115,9,7,86668.0N_AN_A65.1
7C4151013,14,1677141.0N_AN_AN_A
8O9616,188N_AN_AN_AN_A
9H7516N_AN_A4.79N_AN_AN_A
10H8516N_AN_A4.79N_AN_AN_A
11H2210N_AN_A7.37N_AN_AN_A
12H3311N_AN_A7.39N_AN_AN_A
13H4312N_AN_A7.39N_AN_AN_A
14H5413N_AN_A7.19N_AN_AN_A
15H6414N_AN_A7.19N_AN_AN_A
16H119N_AN_A5.39N_AN_AN_A

Mass Spectra related

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:aci; bha; ccr; dncr; eba; ecsi; egar; ehvu; eosa; esbi; esof; etae; lpl; map; neu; nfa; sco; fal; hne; ko; lsa; lsl; msm; nmu; rha; hsa; bbt; csa; pap; ret
Location:Fridge C UW Box 1 E1
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:|cq_02080|
Comments: