Standard Compound Records

Database Entry: cq_17577

2D-Structure

3D-Structure

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Basic Information

Name:3-Methylphenylacetic acid
Synonyms:3-Methylphenylacetic acid;(3-Methylphenyl)acetate;(3-Methylphenyl)acetic acid;3-Methyl Phenylacetate;3-Methyl Phenylacetic acid;3-Methylphenylacetate;3-Tolylacetate;3-Tolylacetic acid;M-TOLYL ACETATE;M-Tolylacetic acid;m-Methylphenylacetate;m-Methylphenylacetic acid;m-Tolylacetate;2-(3-methylphenyl)acetic acid
Molecular Weight:150.1745
Formula:C9H10O2
CAS:621-36-3
Isomeric SMILES:[H]OC(=O)C([H])([H])C1=C([H])C([H])=C([H])C(=C1[H])C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Experimental Water Solubility:
Predicted Water Solubility:4.07 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 1.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.95 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.11 [Predicted by ALOGPS]; 1.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:12121
ChemIDplus:
CHEBI:
HMDB:|HMDB02222|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|3_methylphenylacetate|

NMR related

MMCD Experimental_NMR: expnmr_00749 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O12917,11010N_AN_AN_AN_A
2O118171110N_AN_AN_AN_A
3C2211817,19,9,106648.5N_AN_AN_A
4C1201718,6,7,81124.6N_AN_AN_A
5C4171412,11,2199176.0N_AN_AN_A
6C4191621,16,1588134.5N_AN_AN_A
7C4181520,16,1477139.0N_AN_AN_A
8C3161319,18,555131.5N_AN_AN_A
9C3151219,13,444126.5N_AN_AN_A
10C3141118,13,333128.0N_AN_AN_A
11C3131015,14,222129.0N_AN_AN_A
12H1112N_AN_A12.35N_AN_AN_A
13H9721N_AN_A3.49N_AN_AN_A
14H10721N_AN_A3.49N_AN_AN_A
15H6620N_AN_A2.35N_AN_AN_A
16H7620N_AN_A2.35N_AN_AN_A
17H8620N_AN_A2.35N_AN_AN_A
18H5516N_AN_A6.86N_AN_AN_A
19H4415N_AN_A6.87N_AN_AN_A
20H3314N_AN_A6.87N_AN_AN_A
21H2213N_AN_A7.02N_AN_AN_A

Mass Spectra related

C12N14 Mass data:150.068079565
C13N14 Mass data:159.098273105
C12N15 Mass data:150.068079565
C13N15 Mass data:159.098273105

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: