Standard Compound Records

Database Entry: cq_04247

2D-Structure

3D-Structure

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Basic Information

Name:m-Methylbenzoate;m-Toluic Acid;beta-Bethylbenzoic acid;m-Toluylic acid
Synonyms:m-Methylbenzoate;m-Toluic Acid;beta-Bethylbenzoic acid;m-Toluylic acid;3-Methylbenzoic acid;3-Toluic acid;4-27-00-07537 (Beilstein Handbook Reference);68092-45-5;68092-46-6;68092-47-7;99-04-7;AI3-15626;BRN 0970526;Benzoic acid, 3-methyl-;EINECS 202-723-9;M-TOLUIC ACID;NSC 2214;beta-Methylbenzoic acid;m-Methylbenzoic acid;meta-Toluic acid;3-methylbenzoic acid
Molecular Weight:136.14792
Formula:C8H8O2
CAS:68092-45-5;68092-46-6;68092-47-7;99-04-7
Isomeric SMILES:CC1=CC=CC(=C1)C(=O)O
Canonical SMILES:CC1=CC=CC(=C1)C(=O)O
InChI:InChI=1/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
Experimental Water Solubility:980 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:2.54 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.37 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.08 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07211
PubChem SID:150486
PubChem CID:7418
ChemIDplus:000099047
CHEBI:28795
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0243|
BMRB ID:|m_toluic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00576 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1181617,6,7,81124.3N_AN_A20.7
2C311913,12,222128.5N_AN_A126.9
3C3131111,17,433134.0N_AN_A125.2
4C3121011,16,344127.5N_AN_A131.9
5C3141217,16,555130.5N_AN_A128.5
6C4171518,13,1466138.5N_AN_A136.3
7C4161412,14,1577130.0N_AN_A129.5
8C4151316,10,988169.5N_AN_A165.7
9O10815,199N_AN_AN_AN_A
10O9715109N_AN_AN_AN_A
11H6618N_AN_A2.43N_AN_AN_A
12H7618N_AN_A2.43N_AN_AN_A
13H8618N_AN_A2.43N_AN_AN_A
14H2211N_AN_A7.38N_AN_AN_A
15H4413N_AN_A7.4N_AN_AN_A
16H3312N_AN_A7.94N_AN_AN_A
17H5514N_AN_A7.94N_AN_AN_A
18H1110N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:136.052429501
C13N14 Mass data:144.079268203
C12N15 Mass data:136.052429501
C13N15 Mass data:144.079268203

Miscellanea

Order_Status:DONE
Organism:aci; bur; cal; ccr; cgb; ddha; dmgr; eba; map; psb; psp; pst; rso; sco; xac; xcb; xcc; azo; bam; bch; bcn; bpm; bxe; ko; msm; pfo; pol; reh; rha; xcv; bbt; pic; sen
Location:Fridge C UW Box 5 F3
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: