Standard Compound Records

Database Entry: cq_00956

2D-Structure

3D-Structure

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Basic Information

Name:Toluate;p-Toluate;p-Toluic acid;4-Methylbenzoic acid;Toluenecarboxylic acid;Crithminic acid
Synonyms:Toluate;p-Toluate;p-Toluic acid;4-Methylbenzoic acid;Toluenecarboxylic acid;Crithminic acid;23292-93-5;2420-97-5;4-27-00-07537 (Beilstein Handbook Reference);4-Toluic acid;67874-52-6;99-94-5;AI3-15627;BRN 0507600;Benzoic acid, 4-methyl-;EINECS 202-803-3;NSC 2215;P-TOLUIC ACID;p-Carboxytoluene;p-Methylbenzoic acid;p-Toluylic acid;4-methylbenzoic acid;4-toluenecarboxylate
Molecular Weight:136.14792
Formula:C8H8O2
CAS:23292-93-5;2420-97-5;67874-52-6;99-94-5
Isomeric SMILES:CC1=CC=C(C=C1)C(=O)O
Canonical SMILES:CC1=CC=C(C=C1)C(=O)O
InChI:InChI=1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
Experimental Water Solubility:340 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:2.65 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.27 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.12 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01454
PubChem SID:150541
PubChem CID:7470
ChemIDplus:000099945
CHEBI:36635
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-8775||4-TOLUENECARBOXYLATE|
UM-BBD ID:|c0202|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00405 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1181217,6,7,81124.3N_AN_AN_A
2C313811,17,422129.0N_AN_A129.7
3C314812,17,532129.0N_AN_A129.7
4C311713,16,244130.0N_AN_A129.4
5C312714,16,354130.0N_AN_A129.4
6C4171118,13,1466143.5N_AN_A143.3
7C4161011,12,1577127.0N_AN_A128.5
8C415916,10,988169.5N_AN_AN_A
9O10615,199N_AN_AN_AN_A
10O9515109N_AN_AN_AN_A
11H6418N_AN_A2.41N_AN_AN_A
12H7418N_AN_A2.41N_AN_AN_A
13H8418N_AN_A2.41N_AN_AN_A
14H4313N_AN_A7.3N_AN_AN_A
15H5314N_AN_A7.3N_AN_AN_A
16H2211N_AN_A8.05N_AN_AN_A
17H3212N_AN_A8.05N_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 2 B3
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: