Standard Compound Records

Database Entry: cq_04251

2D-Structure

3D-Structure

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Basic Information

Name:o-Toluate;o-Methylbenzoate;o-Toluic Acid;2-Methylbenzoic acid
Synonyms:o-Toluate;o-Methylbenzoate;o-Toluic Acid;2-Methylbenzoic acid;118-90-1;2-Toluic acid;4-27-00-07537 (Beilstein Handbook Reference);52337-78-7;AI3-15625;BRN 1072103;Benzoic acid, 2-methyl-;EINECS 204-284-9;NSC 2193;O-TOLUIC ACID;Orthotoluic acid;Toluic acid;o-Methylbenzoic acid;o-Toluylic acid;2-methylbenzoic acid;2-Methyl Benzoate;2-Methyl Benzoic acid;2-Methylbenzoate;2-Toluate;2-benzoate;2-benzoic acid;2-methyl-benzoate;2-methyl-benzoic acid;Orthotoluate;o-Toluylate;o-toluic acid for synthesis;ortho methyl benzoate;ortho methyl benzoic acid
Molecular Weight:136.14792
Formula:C8H8O2
CAS:118-90-1;52337-78-7
Isomeric SMILES:CC1=CC=CC=C1C(=O)O
Canonical SMILES:CC1=CC=CC=C1C(=O)O
InChI:InChI=1/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
Experimental Water Solubility:1.18 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:3.08 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.46 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.03 [Predicted by ALOGPS]; 2.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C07215
PubChem SID:151519
PubChem CID:8373
ChemIDplus:000118901
CHEBI:36632
HMDB:|HMDB02340|
PDB Component ID:
MetaCyc ID:|CPD-47|
UM-BBD ID:|c0251|
BMRB ID:|o_toluic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00580 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1181617,6,7,81121.5N_AN_A21.3
2C3121011,14,322134.0N_AN_A130.1
3C311912,13,233125.5N_AN_A124.3
4C3141212,17,544129.0N_AN_A128.9
5C3131111,16,455130.0N_AN_A130.0
6C4171518,14,1666140.0N_AN_A137.7
7C4161413,17,1577130.5N_AN_A129.2
8C4151316,10,988169.5N_AN_A167.0
9O10815,199N_AN_AN_AN_A
10O9715109N_AN_AN_AN_A
11H6618N_AN_A2.53N_AN_AN_A
12H7618N_AN_A2.53N_AN_AN_A
13H8618N_AN_A2.53N_AN_AN_A
14H3312N_AN_A7.43N_AN_AN_A
15H2211N_AN_A7.28N_AN_AN_A
16H5514N_AN_A7.26N_AN_AN_A
17H4413N_AN_A7.88N_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; hsa; bbt; pic; sen
Location:Fridge C UW Box 5 G6
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:
Comments: