Basic information
- CAS
43133-94-4- Standard SMILES
CC(=O)c1ccc(C(C)(C)C)cc1- InChIKey
UYFJYGWNYQCHOB-UHFFFAOYSA-N- Molecular formula
- C12H16O
- Average molar mass
- 176.25 g/mol
- Monoisotopic mass
- 176.12011513
Names & identifiers
- Preferred name
- p-tert-Butylacetophenone
- IUPAC
- 1-(4-tert-butylphenyl)ethanone
- English name
- 4'-tert-Butylacetophenone
- Molecular formula
- C12H16O
- Molecular weight
- 176.25
Names & synonyms
4'-tert-Butylacetophenone943-27-14-tert-Butylacetophenonep-tert-ButylacetophenoneAcetophenone, 4'-tert-butyl-Ethanone, 1-[4-(1,1-dimethylethyl)phenyl]-4-TERT-BUTYLPHENYL METHYL KETONEJAH8J5D78YNSC 826NSC-826p-tert-ButylacetylbenzeneEthanone, 1-(4-(1,1-dimethylethyl)phenyl)-
Show more names
PHENOMUSCOLASISCHEM D29255Ebastine Impurity 5P-T-BUTYLACETOPHENONE4'-t-ButylacetophenoneEbastine EP Impurity BEpastine EP Impurity Bp-tert-Butylacetophenon
EINECS 213-399-31-((1,1-Dimethylethyl)phenyl)ethanoneEthanone, 1-((1,1-dimethylethyl)phenyl)-Ethanone, 1-[(1,1-dimethylethyl)phenyl]-DTXSID4061337RefChem:858186DTXCID0048929Acetophenone, 4'-tert-butyl-(8CI)
Database identifiers
- CAS
43133-94-4、943-27-1- PubChem CID
- 13669
- DTXSID
DTXSID4061337- UNII
- JAH8J5D78Y
- EC Number
- 213-399-3
- Nikkaji
- J127.113J
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 180
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (p-tert-Butylacetophenone) -> IFRA transparency List
Physicochemical properties
- Melting point
- 17 · 17-18 °C (dimorphic)(lit.)
- Boiling point
- 107 · 107-108 °C5 mm Hg(lit.)
- Density
- 0.964 g/mL · 0.964 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.52(lit.)
- Flash point
- 86 °F · 86 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Liquid
- Specific Gravity
- 0.964 · 0.964
- color
- Clear colorless
- Water Solubility
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 71.7% (114 of 159) of all reports.
Warning
H226 (27%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 159 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Ethanone, 1-[4-(1,1-dimethylethyl)phenyl]-
Other Safety InformationIMAP assessments - Ethanone, 1-[4-(1,1-dimethylethyl)phenyl]-: Environment tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (27%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 3
- hs_code
- 29143990
- risk_code
- 10-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xn,Xi
- safety_code
- 16-29-33-36/37/39-26
- hazard_class
- 3.2
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information
Ethanone, 1-[4-(1,1-dimethylethyl)phenyl]-: ACTIVE
Ethanone, 1-[(1,1-dimethylethyl)phenyl]-: INACTIVE
Applications
Uses4'-tert-Butylacetophenone is used in the synthesis of 2-pyridone derivatives.
Uses4′-tert-Butylacetophenone may be used in the synthesis of 2-pyridone derivatives and their fluorescence spectra has been evaluated.
Uses4-tert-Butylacetophenone is an Impurity arising in the synthesis of Ebastine (E320000). Ebastine Impurity B.
General Description4′-tert-Butylacetophenone is a para-substituted acetophenone.
Upstream & downstream products
Upstream raw materials
Related reactions
14 records
Compound notes
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