Basic information
- CAS
2270-20-4- Standard SMILES
O=C(O)CCCCc1ccccc1- InChIKey
BYHDDXPKOZIZRV-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Overview
5-phenylpentanoic acid is a monocarboxylic acid that is valeric acid substituted by a phenyl group at the delta-position. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a valeric acid.
Names & identifiers
- Preferred name
- Benzenepentanoic acid
- IUPAC
- 5-phenylpentanoic acid
- English name
- 5-Phenylvaleric acid
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
5-Phenylvaleric acid5-PHENYLPENTANOIC ACID2270-20-4Benzenepentanoic acidPhenylvaleric acidPhenylpentanoic acidValeric acid, 5-phenyl-Benzenepentanoic-aciddelta-Phenylvaleric acidXYJ5U8LCQ8NSC-65637CHEBI:40131
Show more names
5PVphenylpentanoicacid5-phenyl-valericaciRARECHEM AH CK 0159Benzenevaleric acidbenzenepentanoicacid
DTXSID80177229RefChem:103403DTXCID6099720218-872-85-Phenylvalerate5-Phenyl-pentanoic acid5-Phenzylvaleric acidMFCD00004416
Database identifiers
- CAS
2270-20-4- PubChem CID
- 16757
- DTXSID
DTXSID80177229- ChEMBL
CHEMBL443064- ChEBI
CHEBI:40131- UNII
- XYJ5U8LCQ8
- EC Number
- 218-872-8
- Nikkaji
- J168F
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 148
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
LogP
2.94
2.73
Solubility0.61 mg/mL at 25 °C
Melting Point57.5 °C
Physical DescriptionSolid
Dissociation Constants4.56
Physicochemical properties
- Melting point
- 58 · 58-60 °C (lit.)
- Boiling point
- 177 · 177-178 °C/13 mmHg (lit.)
- Density
- 1.0292 · 1.0292 (rough estimate)
- refractive index
- 1.492 · 1.4920 (estimate)
- Flash point
- 176 · 176-178°C/12mm
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 4.59 · pKa 4.59 ± 0.02(H2O,t =25±0.5,I=0.015(KCl)) (Uncertain)
- color
- White to Almost white
- Water Solubility
- 1.777 g/L · 1.777g/L(30 ºC)
- BRN
- 2049062 · 2049062
- InChI
- InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
- InChIKey
- BYHDDXPKOZIZRV-UHFFFAOYSA-N
- SMILES
- C1(CCCCC(O)=O)=CC=CC=C1
- CAS DataBase Reference
- 2270 · 2270-20-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 U8LCQ8 · XYJ5U8LCQ8
- NIST Chemistry Reference
- 5 · 5-Phenylvaleric acid(2270-20-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- RTECS
- 7816000 · YV7816000
- Hazard Note
- Irritant
- HS Code
- 29163900 · 29163900
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
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 6 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
- rtecs
- YV7816000
- hs_code
- 29163900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Applications
Uses5-phenylvaleric acid is used as organic intermediates.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Additional notes
DefinitionChEBI: A monocarboxylic acid that is valeric acid substituted by a phenyl group at the delta-position.
Related reactions
92 records
Compound notes
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