Standard Compound Records

Database Entry: cq_10678

2D-Structure

3D-Structure

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Basic Information

Name:Benzenebutanoic acid
Synonyms:Butyric acid, g-phenyl-;Butyric acid, 4-phenyl-;g-Phenylbutanoic acid;g- Phenylbutyric acid;w-Phenylbutanoic acid;4-Phenyl-n-butyric acid;4-Phenylbutanoic acid;4-Phenylbutyric acid;Benzenebutyric acid;Benzenebutanoic acid;1821-12-1;gamma-Phenyl-n-butyric acid;gamma-Phenylbutyric acid;omega-Phenylbutanoic acid;4-phenylbutanoic acid;HMDB00543;;4-Phenyl-n-butyrate;4-Phenylbutanoate;4-Phenylbutyrate;4-phenyl-Butyrate;4-phenyl-Butyric acid;Benzenebutanoate;Benzenebutyrate;g-Phenylbutanoate;g-Phenylbutyrate;g-Phenylbutyric acid;g-phenyl-Butyrate;g-phenyl-Butyric acid;w-Phenylbutanoate
Molecular Weight:164.20108
Formula:C10H12O2
CAS:1821-12-1
Isomeric SMILES:C1=CC=C(C=C1)CCCC(=O)O
Canonical SMILES:C1=CC=C(C=C1)CCCC(=O)O
InChI:InChI=1/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
Experimental Water Solubility:18 mg/mL [HMP experimental]
Predicted Water Solubility:1.39 mg/mL [MEYLAN,WM et al. (1996)]; 0.507 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.42 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.29 [Predicted by ALOGPS]; 2.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:303746
PubChem CID:4775
ChemIDplus:
CHEBI:
HMDB:|HMDB00543|
PDB Component ID:|CLT|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|4_phenylbutyric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00715 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00543||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O14920,11111N_AN_AN_AN_A
2O138201211N_AN_AN_AN_A
3C2241722,23,11,124425.1N_AN_AN_A
4C2221524,20,7,88835.7N_AN_AN_A
5C2231624,21,9,107735.4N_AN_AN_A
6C4201314,13,221010177.5N_AN_AN_A
7C4211423,18,1999138.0N_AN_AN_A
8C3181221,16,555128.0N_AN_AN_A
9C3191221,17,665128.0N_AN_AN_A
10C3161118,15,322129.0N_AN_AN_A
11C3171119,15,432129.0N_AN_AN_A
12C3151016,17,211126.0N_AN_AN_A
13H1114N_AN_A12.35N_AN_AN_A
14H11724N_AN_A1.89N_AN_AN_A
15H12724N_AN_A1.89N_AN_AN_A
16H7522N_AN_A2.23N_AN_AN_A
17H8522N_AN_A2.23N_AN_AN_A
18H9623N_AN_A2.55N_AN_AN_A
19H10623N_AN_A2.55N_AN_AN_A
20H5418N_AN_A7.24N_AN_AN_A
21H6419N_AN_A7.24N_AN_AN_A
22H3316N_AN_A7.24N_AN_AN_A
23H4317N_AN_A7.24N_AN_AN_A
24H2215N_AN_A7.26N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00543||

C12N14 Mass data:164.083729629
C13N14 Mass data:174.117278007
C12N15 Mass data:164.083729629
C13N15 Mass data:174.117278007

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 I3
Isomer:
Salt:
Data Source:hmdb;pdb
Similar Structure:
Comments: