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4593-90-2 molecular structure
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3-phenylbutanoic acid

ChemBase ID: 10750
Molecular Formular: C10H12O2
Molecular Mass: 164.20108
Monoisotopic Mass: 164.08372962
SMILES and InChIs

SMILES:
c1cccc(c1)C(CC(=O)O)C
Canonical SMILES:
CC(c1ccccc1)CC(=O)O
InChI:
InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChIKey:
ZZEWMYILWXCRHZ-UHFFFAOYSA-N

Cite this record

CBID:10750 http://www.chembase.cn/molecule-10750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenylbutanoic acid
IUPAC Traditional name
β-phenylbutyric acid
Synonyms
(±)-β-Methylhydrocinnamic acid
(±)-3-Phenylbutyric acid
3-Phenylbutyric acid
(±)-3-Phenylbutyric acid
3-Phenylbutyric acid
3-phenylbutanoic acid
(±)-β-甲基氢化肉桂酸
(±)-3-苯基丁酸
3-苯基丁酸
(±)-3-苯基丁酸
CAS Number
4593-90-2
EC Number
224-987-4
MDL Number
MFCD00002725
Beilstein Number
2044322
PubChem SID
24887279
24847305
160974057
PubChem CID
20724

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7924767  H Acceptors
H Donor LogD (pH = 5.5) 1.5579449 
LogD (pH = 7.4) -0.21691492  Log P 2.3425817 
Molar Refractivity 46.5152 cm3 Polarizability 18.200377 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
35-38 °C expand Show data source
35-38 °C(lit.) expand Show data source
36-40°C expand Show data source
37 - 39°C expand Show data source
Boiling Point
159-161°C/9mm expand Show data source
159-161°C/9mm expand Show data source
170-172 °C/20 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.515 g/mL at 25 °C(lit.) expand Show data source
Hydrophobicity(logP)
2.302 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (GC) expand Show data source
98% expand Show data source
null% expand Show data source
Grade
purum expand Show data source
Linear Formula
CH3CH(C6H5)CH2COOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 116807 external link
Packaging
5, 25, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 116807.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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