3-Phenylbutyric acid
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Basic information
- CAS
4593-90-2- Standard SMILES
CC(CC(=O)O)c1ccccc1- InChIKey
ZZEWMYILWXCRHZ-UHFFFAOYSA-N- Molecular formula
- C10H12O2
- Average molar mass
- 164.2 g/mol
- Monoisotopic mass
- 164.08372962
Overview
3-phenylbutyric acid is a monocarboxylic acid that is butanoic acid substituted by a phenyl group at position 3. It has a role as an antibacterial agent and a bacterial xenobiotic metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a 3-phenylpropionic acid.
Names & identifiers
- Preferred name
- 3-Phenylbutyric acid
- IUPAC
- 3-phenylbutanoic acid
- English name
- 3-Phenylbutyric acid
- Molecular formula
- C10H12O2
- Molecular weight
- 164.2
Names & synonyms
3-Phenylbutanoic acid3-PHENYLBUTYRIC ACID4593-90-2DTXSID10863421RefChem:95326DTXCID00812044224-987-4beta-Phenylbutyric acid3-PhenylbutyrateMFCD000027253-phenylbutanoatebeta-Methylhydrocinnamic acid
Show more names
3-PhenylbutyrsaeureRARECHEM AL BE 0683(/-)-3-PHENYLBUTYRIC ACID3-PHENYLBUTYRIC ACID 99%BETA-PHENYL-N-BUTYRIC ACID(+/-)-3-phenylbutyric acidb-methyl benzenepropanoic acidBenzenepropanoic acid, b-methyl-
.beta.-Phenyl-n-butyric acidbeta-Methylbenzenepropanoic acidBenzenepropanoic acid, .beta.-methyl-772-17-83-Phenylbutanoic acid #b-Phenylbutyratebeta-PhenylbutyrateBenzenepropanoic acid, beta-methyl-
Database identifiers
- CAS
4593-90-2、772-17-8- PubChem CID
- 20724
- DTXSID
DTXSID10863421
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
Experimental & physicochemical properties
LogP
2.18
2.18
Melting Point39 - 37 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 35 · 35-38 °C(lit.)
- Boiling point
- 170 · 170-172 °C20 mm Hg(lit.)
- Density
- 1.515 g/mL · 1.515 g/mL at 25 °C(lit.)
- refractive index
- 1.516 · 1.5160 (estimate)
- Flash point
- 77 °F · 77 °F
- storage temp.
- -20 °C · Store at -20°C
- pka
- 4.67 · 4.67±0.10(Predicted)
- form
- Solid
- color
- White to off-white
- optical activity
- -0.17 ° · -0.1700°(C=1g/100ml CHCL3)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 34 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- ridadr
- 1325
- hs_code
- 2916399090
- risk_code
- 36/37/38-10
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,F
- safety_code
- 22-24/25-36-26-16
- hazard_class
- 4.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
Uses3-Phenylbutyric acid is used to isolate Rhodococcus rhodochrous PB1 from compost soil.
General Description3-Phenylbutyric acid is a metabolite of the oxidation of sec-octylbenzene.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 3-phenylbutyric acid is a monocarboxylic acid that is butanoic acid substituted by a phenyl group at position 3. It has a role as an antibacterial agent and a bacterial xenobiotic metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a 3-phenylpropionic acid.
Related reactions
21 records
Compound notes
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