Standard Compound Records

Database Entry: cq_04252

2D-Structure

3D-Structure

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Basic Information

Name:3-Methylbenzyl alcohol
Synonyms:3-Methylbenzyl alcohol;3-METHYLBENZYL ALCOHOL;587-03-1;AI3-21575;Benzenemethanol, 3-methyl-;EINECS 209-595-3;NSC 9397;m-tolylmethanol;(3-methylphenyl)methanol;m-methylbenzyl alcohol;m-tolyl carbinol;3-methyl-benzenemethanol
Molecular Weight:122.1644
Formula:C8H10O
CAS:587-03-1
Isomeric SMILES:CC1=CC(=CC=C1)CO
Canonical SMILES:CC1=CC(=CC=C1)CO
InChI:InChI=1/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
Experimental Water Solubility:5E+004 mg/L [BEILSTEIN]
Predicted Water Solubility:10.16 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.60 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.53 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07216
PubChem SID:154783
PubChem CID:11476
ChemIDplus:000587031
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|3-METHYLBENZYL-ALCOHOL|
UM-BBD ID:|c0241|
BMRB ID:|3_methylbenzyl_alcohol|

NMR related

MMCD Experimental_NMR: expnmr_00563 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1181516,6,7,81124.6N_AN_AN_A
2C312913,14,222129.0N_AN_AN_A
3C3131012,16,333128.0N_AN_AN_A
4C3141112,17,444124.0N_AN_AN_A
5C3151216,17,555129.0N_AN_AN_A
6C2191617,11,9,106668.3N_AN_AN_A
7C4161318,13,1577138.5N_AN_AN_A
8C4171414,15,1988141.0N_AN_AN_A
9O11819,199N_AN_AN_AN_A
10H6618N_AN_A2.35N_AN_AN_A
11H7618N_AN_A2.35N_AN_AN_A
12H8618N_AN_A2.35N_AN_AN_A
13H9719N_AN_A4.79N_AN_AN_A
14H10719N_AN_A4.79N_AN_AN_A
15H2212N_AN_A7.07N_AN_AN_A
16H3313N_AN_A6.99N_AN_AN_A
17H4414N_AN_A7.0N_AN_AN_A
18H5515N_AN_A6.99N_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 G5
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: