Standard Compound Records

Database Entry: cq_03903

2D-Structure

3D-Structure

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Basic Information

Name:4-Methylbenzyl alcohol;alpha-Hydroxy-p-xylene;4-Tolylcarbinol
Synonyms:4-Methylbenzyl alcohol;alpha-Hydroxy-p-xylene;4-Tolylcarbinol;185532-77-8;4-(Hydroxymethyl)toluene;4-06-00-03171 (Beilstein Handbook Reference);4-Methyl-benzenemethanol (9CI);589-18-4;AI3-09610;BRN 1856550;Benzenemethanol, 4-methyl-;Benzyl alcohol, p-methyl-;CCRIS 5112;EINECS 209-639-1;NSC 3992;P-METHYLBENZYL ALCOHOL;p-Methylbenzylalcohol;p-Methylbenzylalkohol [German];p-Tolyl alcohol;p-Tolylcarbinol;p-tolylmethanol;(4-methylphenyl)methanol;4-methyl-benzenemethanol;4-Methyl benzenemethanol;4-methylbenzenemethanol;p-Toluyl alcohol
Molecular Weight:122.1644
Formula:C8H10O
CAS:185532-77-8;589-18-4
Isomeric SMILES:CC1=CC=C(C=C1)CO
Canonical SMILES:CC1=CC=C(C=C1)CO
InChI:InChI=1/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
Experimental Water Solubility:7710 mg/L [VALVANI,SC ET AL (1981)]
Predicted Water Solubility:9.70 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.58 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.54 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06757
PubChem SID:154809
PubChem CID:11505
ChemIDplus:000589184
CHEBI:1895
HMDB:
PDB Component ID:
MetaCyc ID:|4-METHYLBENZYL-ALCOHOL|
UM-BBD ID:|c0200|
BMRB ID:|4_methylbenzyl_alcohol|

NMR related

MMCD Experimental_NMR: expnmr_00543 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1181116,6,7,81124.3N_AN_A21.1
2C312714,16,222129.0N_AN_A129.1
3C313715,16,332129.0N_AN_A129.1
4C314812,17,444127.0N_AN_A127.1
5C315813,17,554127.0N_AN_A127.1
6C2191217,11,9,106668.0N_AN_A64.8
7C416918,12,1377137.5N_AN_A137.6
8C4171014,15,1988138.0N_AN_A138.0
9O11619,199N_AN_AN_AN_A
10H6418N_AN_A2.19N_AN_AN_A
11H7418N_AN_A2.19N_AN_AN_A
12H8418N_AN_A2.19N_AN_AN_A
13H9519N_AN_A4.79N_AN_AN_A
14H10519N_AN_A4.79N_AN_AN_A
15H2212N_AN_A6.99N_AN_AN_A
16H3213N_AN_A6.99N_AN_AN_A
17H4314N_AN_A7.07N_AN_AN_A
18H5315N_AN_A7.07N_AN_AN_A
19H1111N_AN_A5.39N_AN_AN_A

Mass Spectra related

C12N14 Mass data:122.073164943
C13N14 Mass data:130.100003646
C12N15 Mass data:122.073164943
C13N15 Mass data:130.100003646

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; bbt; csa; pap; ret
Location:Fridge C UW Box 5 C4
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: