Standard Compound Records

Database Entry: cq_10540

2D-Structure

3D-Structure

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Basic Information

Name:2-Phenylbutyric acid
Synonyms:(?-a-Ethylphenylacetic acid;(?-a-Phenylbutyric acid;(?-2-Phenylbutanoic acid;(?-2- Phenylbutyric acid;(RS)-2-Phenylbutanoic acid;a-Ethyl-a-toluic acid;a-Ethylbenzeneacetic acid;a-Ethylphenylacetic acid;a-Phenylbutyric acid;(?)-a-Ethylphenylacetic acid;(?)-a-Phenylbutyric acid;(?)-2-Phenylbutanoic acid;(?)-2-Phenylbutyric acid;a-ethyl-Benzeneacetic acid;(+)-2-Phenylbutyric acid;90-27-7;Benzeneacetic acid, alpha-ethyl-;Butyric acid, 2-phenyl-;alpha-Phenyl-n-butyric acid;alpha-Phenylbutyric acid;alpha-Toluic acid, alpha-ethyl-;2-phenylbutanoic acid;HMDB00329;
Molecular Weight:164.20108
Formula:C10H12O2
CAS:90-27-7
Isomeric SMILES:CCC(C1=CC=CC=C1)C(=O)O
Canonical SMILES:CCC(C1=CC=CC=C1)C(=O)O
InChI:InChI=1/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1
Experimental Water Solubility:417 mg/mL [HMP experimental]
Predicted Water Solubility:5.53 mg/mL [MEYLAN,WM et al. (1996)]; 1.35 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.53 [Predicted by ALOGPS]; 2.2 [Predicted by PubChem via XLOGP]; 2.34 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:294275
PubChem CID:7012
ChemIDplus:
CHEBI:
HMDB:|HMDB00329|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_phenylbutyric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00635 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00329||

HMDB_EXPERIMENTAL_HSQC: HMDB00329||

HMDB_PREDICTED_HNMR: HMDB00329 ||

HMDB_PREDICTED_CNMR: HMDB00329 ||

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
3C3241723,20,21,129955.0N_AN_AN_A
4C2231624,22,10,112228.3N_AN_AN_A
5C1221523,7,8,91110.9N_AN_AN_A
6C4201314,13,241010177.5N_AN_AN_A
7C4211424,18,1988139.5N_AN_AN_A
8C3181221,16,566128.0N_AN_AN_A
9C3191221,17,676128.0N_AN_AN_A
10C3161118,15,344129.0N_AN_AN_A
11C3171119,15,454129.0N_AN_AN_A
12C3151016,17,233126.0N_AN_AN_A
13H1114N_AN_A12.35N_AN_AN_A
14H12724N_AN_A3.64N_AN_AN_A
15H10623N_AN_A1.89N_AN_AN_A
16H11623N_AN_A1.89N_AN_AN_A
17H7522N_AN_A0.96N_AN_AN_A
18H8522N_AN_A0.96N_AN_AN_A
19H9522N_AN_A0.96N_AN_AN_A
20H5418N_AN_A7.12N_AN_AN_A
21H6419N_AN_A7.12N_AN_AN_A
22H3316N_AN_A7.35N_AN_AN_A
23H4317N_AN_A7.35N_AN_AN_A
24H2215N_AN_A7.26N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00329||

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 G2
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: