Ethanone, 1-(4-butoxyphenyl)-

HCID 79814

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Basic information

CAS: 5736-89-0
Standard SMILES: CCCCOc1ccc(C(C)=O)cc1
InChIKey: YYLCJWIQUFHYMY-UHFFFAOYSA-N
Molecular formula: C12H16O2
Average molar mass: 192.25 g/mol
Monoisotopic mass: 192.11502975

Names & identifiers

Preferred name: Ethanone, 1-(4-butoxyphenyl)-
IUPAC: 1-(4-butoxyphenyl)ethanone
English name: 4'-BUTOXYACETOPHENONE
Molecular formula: C12H16O2
Molecular weight: 192.25

Names & synonyms

1-(4-Butoxyphenyl)ethanone5736-89-04'-Butoxyacetophenone1-(4-Butoxyphenyl)ethan-1-oneEthanone, 1-(4-butoxyphenyl)-4-Butoxyacetophenone4-n-ButoxyacetophenoneU29JG7P7SZEINECS 227-248-44-(n-Butoxy)acetophenoneNSC-91024DTXSID0063993

Show more names

Bufexamac Impurity4. N-butylmethacinBufexamac Imp. (EP)TIMTEC-BB SBB008354Protirelin Impurity 154'-N-BUTOXYACETOPHENONE

NSC 91024RefChem:138355DTXCID4042206YYLCJWIQUFHYMY-UHFFFAOYSA-Np-ButoxyacetophenoneMFCD00027200Acetophenone, 4'-butoxy-4- (n-butyloxy) Acetophenone

Database identifiers

CAS: 5736-89-0
PubChem CID: 79814
DTXSID: DTXSID0063993
UNII: U29JG7P7SZ
EC Number: 227-248-4
Nikkaji: J31.088C

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 25 · 25-27°C
Boiling point: 302 · 302-304 °C(lit.)
Density: 1.017 g/mL · 1.017 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.531(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: very faint turbidity in Methanol
form: powder to lump to clear liquid
color: White or Colorless to Almost white or Almost colorless
FreezingPoint: 21 to · 21.0 to 24.0 ℃
BRN: 637894 · 637894
InChI: 1S/C12H16O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5-8H,3-4,9H2,1-2H3
InChIKey: YYLCJWIQUFHYMY-UHFFFAOYSA-N
SMILES: CCCCOc1ccc(cc1)C(C)=O
CAS DataBase Reference: 5736 · 5736-89-0(CAS DataBase Reference)
FDA UNII: 29 JG7P7SZ · U29JG7P7SZ
EPA Substance Registry System: 1 · Ethanone, 1-(4-butoxyphenyl)- (5736-89-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H313-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P301+P312a-P305+P351+P338-P321-P332+P313-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29145090 · 29145090
Storage Class: 11 · 11 - Combustible Solids

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29145090
risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H313-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P301+P312a-P305+P351+P338-P321-P332+P313-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationEthanone, 1-(4-butoxyphenyl)-: INACTIVE

Applications · 3 items

Uses1-(4-butoxyphenyl)ethanone is a useful research chemical.

Uses4′-Butoxyacetophenone (4-Butoxyacetophenone) may be used to synthesize:3,5-di-(4-butoxyphenyl)-1H-pyrazole(E)-1-(4-butoxyphenyl)-3-phenylprop-2-en-1-one5-aryl-6H-1,3,4-thiadiazine

General Description4′-Butoxyacetophenone is a mildly electron-enriched phenylmethylketone.