4-Octanoylphenol

HCID 75767

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Basic information

CAS: 2589-73-3
Standard SMILES: CCCCCCCC(=O)c1ccc(O)cc1
InChIKey: GPDYSJOGSNWMDZ-UHFFFAOYSA-N
Molecular formula: C14H20O2
Average molar mass: 220.31 g/mol
Monoisotopic mass: 220.14632988

Names & identifiers

Preferred name: 4-Octanoylphenol
IUPAC: 1-(4-hydroxyphenyl)octan-1-one
English name: 4-Hydroxyoctanophenone
Molecular formula: C14H20O2
Molecular weight: 220.31

Names & synonyms

4-Octanoylphenol1-(4-hydroxyphenyl)octan-1-one4'-Hydroxyoctanophenone1-Octanone, 1-(4-hydroxyphenyl)-Octanophenone, 4'-hydroxy-1-(4-Hydroxyphenyl)-1-octanoneE2E77Z6DUKNSC-70991UNII-E2E77Z6DUKDTXSID1062542EINECS 219-979-2NSC 70991

Show more names

AI314815AI3 148154-Hydroxyoctanophenone1-(4-hydroxyphenyl)-1-octanonHeptyl 4-hydroxyphenyl ketone

AI3-148151-[4-hydroxyphenyl]octan-1-one1-[4-Hydroxyphenyl]-1-octanoneRefChem:100243DTXCID3037410GPDYSJOGSNWMDZ-UHFFFAOYSA-N2589-73-3MFCD00082694

Database identifiers

CAS: 2589-73-3
PubChem CID: 75767
DTXSID: DTXSID1062542
ChEMBL: CHEMBL213038
UNII: E2E77Z6DUK
EC Number: 219-979-2
Nikkaji: J192.101K

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 16
Formal charge: 0
Complexity: 193

Physicochemical properties

Melting point: 59 · 59-61°C
Boiling point: 224 · 224-225 °C(Press: 10 Torr)
Density: 1.008 · 1.008±0.06 g/cm3(Predicted)
solubility: Dichloromethane, Diethyl Ether, Ethyl Acetate
form: Solid
pka: 8.16 · 8.16±0.15(Predicted)
color: White
BRN: 1954746 · 1954746
FDA UNII: 2 E77Z6DUK · E2E77Z6DUK
EPA Substance Registry System: 1 · 1-Octanone, 1-(4-hydroxyphenyl)- (2589-73-3)
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
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.