Basic information
- CAS
3240-09-3- Standard SMILES
C=C(C)CCC(C)=O- InChIKey
VBCIOOKAKHGVMI-UHFFFAOYSA-N- Molecular formula
- C7H12O
- Average molar mass
- 112.17 g/mol
- Monoisotopic mass
- 112.088815
Overview
5-Methyl-5-hexen-2-one is a ketone.
Names & identifiers
- Preferred name
- 5-Methyl-5-hexen-2-one
- IUPAC
- 5-methylhex-5-en-2-one
- English name
- 5-Methyl-5-hexen-2-one
- Molecular formula
- C7H12O
- Molecular weight
- 112.17
Names & synonyms
5-Methyl-5-hexen-2-one5-Methylhex-5-en-2-one5-Hexen-2-one, 5-methyl-FEMA No. 33656OVV4Q22O6UNII-6OVV4Q22O65-METHYLENE-2-HEXANONEEINECS 221-807-6NSC 21640NSC-216402-Methyl-1-hexene-5-oneDTXSID5062928
Show more names
FEMA 33655-methyl-5-hexen-2-on
5-METHYL-5-HEXEN-2-ONE [FHFI]RefChem:103158DTXCID9038503489673VBCIOOKAKHGVMI-UHFFFAOYSA-N3240-09-3methallylacetone5-Methyl-5-hexen-2-one, 99%
Database identifiers
- CAS
3240-09-3- PubChem CID
- 228604
- DTXSID
DTXSID5062928- ChEBI
CHEBI:195656- UNII
- 6OVV4Q22O6
- EC Number
- 221-807-6
- Nikkaji
- J262.347A
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 103
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.862-0.868
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in fats
Miscible at room temperature (in ethanol)
Boiling Point148-149 °C
Refractive Index1.428-1.433
Physical DescriptionColourless to pale yellow liquid; strong fatty, green citrus-like odour
Physicochemical properties
- Boiling point
- 148 · 148-149 °C (lit.)
- Density
- 0.865 g/mL · 0.865 g/mL at 25 °C (lit.)
- FEMA
- 3365 · 3365 | 5-METHYL-5-HEXEN-2-ONE
- refractive index
- 20 · n20/D 1.431(lit.)
- FLAVIS Number
- 7.1 · 07.100 | 5-Methylhex-5-en-2-one
- Flash point
- 108 °F · 108 °F
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- liquid
- Appearance
- Colorless to light yellow Liquid
- Odor
- 10 % · at 10.00 % in dipropylene glycol. green weedy foliage vegetable
- Odor Type
- fatty
- JECFA Number
- 1119 · 1119
- InChI
- 1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3
- InChIKey
- VBCIOOKAKHGVMI-UHFFFAOYSA-N
- SMILES
- CC(=C)CCC(C)=O
- LogP
- 1.57 · 1.57
- Substances Added to Food (formerly EAFUS)
- 5 · 5-METHYL-5-HEXEN-2-ONE
- FDA UNII
- 6 OVV4Q22O6 · 6OVV4Q22O6
- EPA Substance Registry System
- 5 · 5-Hexen-2-one, 5-methyl- (3240-09-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 226 · H226-H302-H318
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 10 · 10-22-41
- Safety Statements
- 26 · 26-39
- RIDADR
- 1224 · UN 1224 3/PG 3
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 3.2 · 3.2
- PackingGroup
- III
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3
Safety & regulation
GHS classification
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P354+P338, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 5-Hexen-2-one, 5-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
5-Hexen-2-one, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 3
- risk_code
- 10-22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-39
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information5-Hexen-2-one, 5-methyl-: ACTIVE
Applications
DescriptionSynthesized from methallyl alcohol, the corresponding methallyl alcohol, acetoacetone is prepared, dissolved in diphenyl ether, and finally heated to 200 - 215°C.
Preparation methods
PreparationFrom methallyl alcohol, the corresponding methallyl alcohol, acetoacetone is prepared, dissolved in diphenyl ether, and finally heated to between 200 and 215°C
Suppliers15 total
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Nanjing jinheyou Trading Co., Ltd.15705188088 · [email protected]
Shanghai Scibiotron Pharmaceutical Co., Ltd+86-16621589600 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
成都卡麦尔医药科技有限公司028-67136579 15828051124 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
BOC Sciences[email protected]
武汉易谊化学科技有限公司0711-3617768 13308685235 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
1 records
Compound notes
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