(3S)-3-phenylbutanoic acid
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Basic information
- CAS
772-15-6- Standard SMILES
C[C@@H](CC(=O)O)c1ccccc1- InChIKey
ZZEWMYILWXCRHZ-QMMMGPOBSA-N- Molecular formula
- C10H12O2
- Average molar mass
- 164.2 g/mol
- Monoisotopic mass
- 164.08372962
Names & identifiers
- Preferred name
- (3S)-3-phenylbutanoic acid
- IUPAC
- (3S)-3-phenylbutanoic acid
- English name
- (S)-3-Phenylbutyric acid
- Molecular formula
- C10H12O2
- Molecular weight
- 164.2
Names & synonyms
(3S)-3-phenylbutanoic acidRefChem:401422(+)-3-Phenylbutyric acid973-450-7(S)-3-Phenylbutyric acid772-15-6(S)-3-Phenylbutanoic acidMFCD000778423-Phenylbutanoic acid #(S)-3-PhenylbutanoicacidSCHEMBL1149768SCHEMBL27720580
Show more names
(2S)-2-Methyl-3-phenylpropanoic acid(3S)-3-Phenylbutyric acid(S)-3-Phenylisobutyric acid(s)-β-methylhydrocinnamic acid[S,(+)]-2-Benzylpropionic acid(S)-α-Methylbenzenepropionic acid
DTXSID60357380AAA77215AC6792AKOS015840314AKOS015890816AS-58165SY231348CS-0106072
Database identifiers
- CAS
772-15-6- PubChem CID
- 852991
- DTXSID
DTXSID60357380- EC Number
- 973-450-7
- Nikkaji
- J70.852F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Boiling point
- 94 · 94-95 °C0.3 mm Hg(lit.)
- Density
- 1.069 g/mL · 1.069 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.518
- pka
- 4.67 · 4.67±0.10(Predicted)
- form
- liquid
- optical activity
- 20 · [α]20/D +57±2°, c =1% in benzene
- InChI
- 1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
- InChIKey
- ZZEWMYILWXCRHZ-QMMMGPOBSA-N
- SMILES
- C[C@@H](CC(O)=O)c1ccccc1
- UNSPSC Code
- 12352002 · 12352002
- PPE
- Eyeshields, Gloves
- Safety Statements
- 23 · 23-24/25
- WGK Germany
- 3 · 3
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Applications
Uses(S)-3-Phenylbutyric Acid is used as a sole carbon and energy source in the isolation of Rhodococcus rhodochrous PB1 from compost soil.Also, it is used in the design and synthesis of 2-Acylaminopyridin-4-ylimidazoles as p38 MAP kinase inhibitors in the treatment of many inflammatory disorders.
Related reactions
6 records
Compound notes
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