4-Phenoxybutyric acid

HCID 22741

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Basic information

CAS: 38669-42-0
Standard SMILES: O=C(O)CCCOc1ccccc1
InChIKey: YKYVPFIBWVQZCE-UHFFFAOYSA-N
Molecular formula: C10H12O3
Average molar mass: 180.2 g/mol
Monoisotopic mass: 180.07864424

Names & identifiers

Preferred name: 4-Phenoxybutyric acid
IUPAC: 4-phenoxybutanoic acid
English name: 4-Phenoxybutanoic acid
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

4-PHENOXYBUTYRIC ACIDRefChem:526287228-603-64-Phenoxybutanoic acid6303-58-8Butanoic acid, 4-phenoxy-Butyric acid, 4-phenoxy-MFCD000426564-Phenoxy-butyric acid.gamma.-Phenoxybutyric acidCHEMBL19072338669-42-0

Show more names

AURORA 42564-PhenoxybutyrAKOS BBS-000077094-phenoxy-butyricaci4-Phenoxybutric acidOTAVA-BB BB0109160009Phenoxybutyricacid,97%4-PhenoxybutyricAcid>

NSC-43294NSC-64178gamma-Phenoxybutyric acid4-phenoxy-butanoic acid4-(phenoxy)butanoic acidEINECS 228-603-6NSC 43294NSC 64178

Database identifiers

CAS: 38669-42-0、6303-58-8
PubChem CID: 22741
DTXSID: DTXSID40959508
ChEMBL: CHEMBL190723
UNII: H3M2MNV85P
EC Number: 228-603-6
Nikkaji: J81.184J

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 63 · 63-65 °C
Boiling point: 170 °C · 170 °C / 7mmHg
Density: 1.143 · 1.143±0.06 g/cm3(Predicted)
solubility: 0.1 g/mL, · ethanol: 0.1 g/mL, clear
pka: 4.56 · 4.56±0.10(Predicted)
form: powder to crystaline
color: White to Yellow to Orange
BRN: 1640610 · 1640610
InChI: 1S/C10H12O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKey: YKYVPFIBWVQZCE-UHFFFAOYSA-N
SMILES: OC(=O)CCCOc1ccccc1
CAS DataBase Reference: 6303 · 6303-58-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 3 M2MNV85P · H3M2MNV85P
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
RTECS: 5956300 · ET5956300
HS Code: 2918.29 · 2918.29.7500
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (3 of 9) of reports.

Warning

H315 (66.7%): 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 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.