CAS 109-49-9 5-Hexene-2-one (HCID 7989)

Overview

5-hexen-2-one is a ketone.

Names & identifiers

Preferred name: 5-Hexene-2-one
IUPAC: hex-5-en-2-one
English name: Allylacetone
Molecular formula: C6H10O
Molecular weight: 98.14

Names & synonyms

5-Hexene-2-oneRefChem:5361015-Hexen-2-onehex-5-en-2-one109-49-9Allylacetone1-Hexen-5-oneXWM6RL9YEIMFCD00008793NSC-69733-Buten-1-yl Methyl KetoneALLYL ACETONE

Show more names

hex-5-hex-5-en-25-Hexen-2-one>5-Hexen-2-one 99%5-HEXEN-2-ONE 98+%

UNII-XWM6RL9YEINSC6973NSC 69731-hexene-5-one5-oxo-1-hexeneEINECS 203-675-15-hexen-1-oneAI3-21995

Database identifiers

CAS: 109-49-9
PubChem CID: 7989
DTXSID: DTXSID0059372
ChEBI: CHEBI:179653
UNII: XWM6RL9YEI
EC Number: 203-675-1
Nikkaji: J1.503B

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 74.2

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (5-Hexen-2-one) -> IFRA transparency List

LogP1.02

Flavoring AgentsEU Flavoring substances

Physicochemical properties

Melting point: -71.05 °C · -71.05°C (estimate)
Boiling point: 128 · 128-129 °C(lit.)
Density: 0.847 g/mL · 0.847 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.419(lit.)
FLAVIS Number: 7.162 · 07.162 | Hex-5-en-2-one
Flash point: 75 °F · 75 °F
storage temp.: Flammables area
form: clear liquid
Specific Gravity: 0.847 · 0.847
color: Colorless to Light yellow to Light orange
Odor: 100 % · at 100.00 %. ethereal floral
Odor Type: ethereal
Water Solubility: Soluble in water.
BRN: 1699137 · 1699137
Major Application: flavors and fragrances
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3
InChIKey: RNDVGJZUHCKENF-UHFFFAOYSA-N
SMILES: CC(=O)CCC=C
LogP: 1.02 · 1.020
CAS DataBase Reference: 109 · 109-49-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 6 RL9YEI · XWM6RL9YEI
EPA Substance Registry System: 5 · 5-Hexen-2-one (109-49-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Risk Statements: 10 · 10
Safety Statements: 23 · 23-24/25
RIDADR: 1224 · UN 1224 3/PG 3
WGK Germany: 3 · 3
F: 10 · 10
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29141990 · 29141990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 0.8% (11 of 1435) of reports.

Warning

H226 (99.2%): 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 1435 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: 5-Hexen-2-one

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

5-Hexen-2-one: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 5-Hexen-2-one: Human health tier I assessment

Hazard Classes and CategoriesFlam. Liq. 3 (99.2%)

Safety data

F: 10
wgk: 3
tsca: TSCA listed
ridadr: UN 1224 3/PG 3
hs_code: 29141990
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 23-24/25
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235

Chemistry & industry

Uses & manufacturing

Use ClassificationFragrance Ingredients

General Manufacturing Information5-Hexen-2-one: ACTIVE

Applications

UsesIntermediate in pharmaceutical synthesis, perfumes, fungicides, insecticides, fine chemicals.

UsesAllyl Acetone is used as a nature identical flavor and fragrance. And it is also used to produce 2-methyl-hex-5-en-2-ol.

Upstream & downstream products

Upstream raw materials

1,3-Dioxolane, 2-(3-buten-1-yl)-2-methyl-Cyclopentanol, 3-methylene-5-Hexen-2-one, 3-(2-propen-1-yl)-methyl 2-acetylpent-4-en-1-oate 1-chlorohex-5-en-2-one E-Dec-5-ene-2,9-dione 2,2-Diethoxypropane ethyl 2-acetylpent-4-enoate (2-Propenyl) 3-oxobutanoate 1-Cyclopropyl-propan-2-one Stannane, 3-buten-1-yltributyl-Acetyl chloride

Downstream products

2,5-Dimethyl-1-phenylpyrrole 3-Oxo-6-heptenoic acid ethyl 1-HEXYN-5-ONE 3,3,5,5-Tetramethyl-1,2,4-trithiolane

Suppliers71 total

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]

杭州品高化工有限公司0571-87658025 · [email protected]

Syntechem Co.,Ltd[email protected]

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

Additional notes

DefinitionChEBI: 5-hexen-2-one is a ketone.

Related reactions

19 records

New reaction record

HRID 52680As reactantuspto-grants-1997_04

HRID 126727As reactantuspto-grants-1981_03

HRID 229790As reactantuspto-grants-2009_07

HRID 395896As reactantuspto-grants-2003_08

HRID 551692As reactantuspto-grants-2011_05

HRID 616289As reactantuspto-grants-1978_02

HRID 718018As reactantuspto-grants-2015_11

HRID 818945As reactantTest data from https://doi.org/10.1039/C8SC04228D

Compound notes

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Basic information