4'-Hydroxyhexanophenone

HCID 345110

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Basic information

CAS: 2589-72-2
Standard SMILES: CCCCCC(=O)c1ccc(O)cc1
InChIKey: YDGNMJZDWLQUTE-UHFFFAOYSA-N
Molecular formula: C12H16O2
Average molar mass: 192.25 g/mol
Monoisotopic mass: 192.11502975

Names & identifiers

Preferred name: 4'-Hydroxyhexanophenone
IUPAC: 1-(4-hydroxyphenyl)hexan-1-one
English name: 4-(Hydroxyphenyl)-1-heptanone
Molecular formula: C12H16O2
Molecular weight: 192.25

Names & synonyms

4'-HydroxyhexanophenoneRefChem:506148680-017-32589-72-21-(4-hydroxyphenyl)hexan-1-one4'-Hydroxycaprophenone4-(Hydroxyphenyl)-1-heptanone1-(4-Hydroxyphenyl)-1-hexanoneMFCD00671540CHEMBL2141061-[4-Hydroxyphenyl]-1-hexanone4'-Hydroxy-n-hexanophenone

Show more names

p-Hydroxyhexanophenonep-Hydroxyphenylhexanone4'-Hydroxyhexanophenone>4'-HYDROXY-N-HEXANOPHENONE7-(4-hydroxyphenyl)heptanalN-AMYL 4-HYDROXYPHENYL KETONE

2389-72-24-Hexanoylphenol?4-(Hydroxyphenyl)-1-heptanoneNSC4024404''-HydroxycaprophenoneAmyl 4-Hydroxyphenyl KetoneSCHEMBL1919198SCHEMBL5541108

Database identifiers

CAS: 2589-72-2
PubChem CID: 345110
DTXSID: DTXSID60948797
ChEMBL: CHEMBL214106
EC Number: 680-017-3
Nikkaji: J1.388.443I

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 63 °C · 63 °C
Boiling point: 167 °C · 167 °C / 1mmHg
Density: 1.036 · 1.036±0.06 g/cm3(Predicted)
solubility: soluble in Methanol
form: powder to crystal
pka: 8.22 · 8.22±0.15(Predicted)
color: White to Almost white
CAS DataBase Reference: 2589 · 2589-72-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xn
Risk Statements: 22 · 22-43-52
HS Code: 2914500090 · 2914500090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H412 (97.4%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.4%)；Skin Sens. 1 (97.4%)；Aquatic Chronic 3 (97.4%)

Safety data

hs_code: 2914500090
risk_code: 22-43-52
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313