Standard Compound Records

Database Entry: cq_04249

2D-Structure

3D-Structure

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Basic Information

Name:2-Methylbenzyl alcohol
Synonyms:2-Methylbenzyl alcohol;2-METHYLBENZENEMETHANOL;89-95-2;AI3-21536;Benzenemethanol, 2-methyl- (9CI);Benzyl alcohol, o-methyl- (8CI);EINECS 201-954-2;NSC 91;o-Methylbenzyl alcohol;o-Tolyl alcohol;o-tolylmethanol;(2-methylphenyl)methanol
Molecular Weight:122.1644
Formula:C8H10O
CAS:89-95-2
Isomeric SMILES:CC1=CC=CC=C1CO
Canonical SMILES:CC1=CC=CC=C1CO
InChI:InChI=1/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3
Experimental Water Solubility:
Predicted Water Solubility:1.39E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.62 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C07213
PubChem SID:150010
PubChem CID:6994
ChemIDplus:000089952
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0249|
BMRB ID:|2_methylbenzyl_alcohol|

NMR related

MMCD Experimental_NMR: expnmr_00538 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1181516,6,7,81122.1N_AN_AN_A
2C312913,14,222127.5N_AN_AN_A
3C3131012,15,333126.0N_AN_AN_A
4C3141112,16,444129.0N_AN_AN_A
5C3151213,17,555127.0N_AN_AN_A
6C2191617,11,9,106665.5N_AN_AN_A
7C4161318,14,1777135.0N_AN_AN_A
8C4171415,19,1688142.5N_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_A7.17N_AN_AN_A
16H3313N_AN_A7.0N_AN_AN_A
17H4414N_AN_A6.99N_AN_AN_A
18H5515N_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 F1
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: