Benzyl acetone

HCID 17355
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
2550-26-7
Standard SMILES
CC(=O)CCc1ccccc1
InChIKey
AKGGYBADQZYZPD-UHFFFAOYSA-N
Molecular formula
C10H12O
Average molar mass
148.2 g/mol
Monoisotopic mass
148.088815

Overview

4-phenylbutan-2-one is a ketone.

Names & identifiers

Preferred name
Benzyl acetone
IUPAC
4-phenylbutan-2-one
English name
Benzylacetone
Molecular formula
C10H12O
Molecular weight
148.2

Names & synonyms

Benzyl acetoneRefChem:118924BENZYLACETONE4-Phenylbutan-2-one2550-26-74-Phenyl-2-butanone4-Penylbutan-2-one2-Butanone, 4-phenyl-1-Phenyl-3-butanoneMethyl phenethyl ketonePhenethyl methyl ketoneMethyl 2-phenylethyl ketone
Show more names
Benzylaceton4-phenylbutanone4-phenyl-2-butanon4-methyl benzyl acetone
4-Phenyl-butan-2-oneMethyl phenylethyl ketoneMFCD00008790NSC 8132-Phenylethyl methyl ketoneNSC 44829DTXSID6033241UZM5QH16YW

Database identifiers

CAS
2550-26-7
PubChem CID
17355
DTXSID
DTXSID6033241
ChEMBL
CHEMBL1490851
ChEBI
CHEBI:195507
UNII
UZM5QH16YW
EC Number
219-847-4
Nikkaji
J31.102B

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
3
Heavy atoms
11

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aromatic Ketones
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Benzyl acetone) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Physical Description · 2 items

Dry Powder; Liquid; Liquid

Clear colorless liquid; [Aldrich MSDS]

Physicochemical properties

Melting point
-13 °C · -13°C
Boiling point
235 °C · 235 °C(lit.)
Density
0.989 g/mL · 0.989 g/mL at 25 °C(lit.)
vapor pressure
0.0386 hPa · 0.0386 hPa (20 °C)
refractive index
20 · n20/D 1.512(lit.)
FLAVIS Number
7.194 · 07.194 | 4-Phenylbutan-2-one

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 97% (1571 of 1619) of all reports.

Not Classified

Aggregated GHS information provided per 1619 reports by companies from 6 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 5 items

Chemical: 2-Butanone, 4-phenyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Butanone, 4-phenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Butanone, 4-phenyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/12477

Benzylacetone: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA severe skin irritant; [RTECS] Can cause severe irritation or burns to skin; [Aldrich MSDS]
Hazard Classes and CategoriesNot Classified

Toxicology

Adverse EffectsDermatotoxin - Skin burns.

Safety data

PPE
Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk
1
tsca
TSCA listed
rtecs
EL9600000
hs_code
29143900
Toxicity
LD50 orally in Rabbit: 3200 mg/kg

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 550,000 - <1,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 10 consumer products that contain Benzyl Acetone in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information · 2 items

Soap, Cleaning Compound, and Toilet Preparation Manufacturing

2-Butanone, 4-phenyl-: ACTIVE

Applications · 4 items

Uses4-Phenyl-2-butanone be used as an attractant for melon flies and as an odorant for soap. It is also used in the preparation of 4-oxocyclohexanecarbaldehyde derivatives.

Uses4-Phenyl-2-butanone may be used as an analytical standard for the determination of the analyte in volatile oils, as well as agarwood extracts of Aquilaria malaccensis, yeast cell culture, and biological samples by various chromatography based techniques.

Uses4-Phenyl-2-butanone is an attractant compound found in the flower Nicotiana attenuata. It is also used in the preparation of 4-oxocyclohexanecarbaldehyde derivatives.

General Description4-Phenyl-2-butanone, a volatile aromatic ketone, is a fragrance compound present as a ubiquitous attractant in flowers.

Preparation methods

PreparationBenzyl acetone is prepared by Claisen condensation of Benzaldehyde and Acetone, followed by hydrogenation of the formed Benzylidene acetone.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Related reactions

97 records
New reaction record

Compound notes

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