Basic information
- CAS
10032-11-8- Standard SMILES
CCC=CCCOC(=O)CC(C)C- InChIKey
AIQLNKITFBJPFO-UHFFFAOYSA-N- Molecular formula
- C11H20O2
- Average molar mass
- 184.27 g/mol
- Monoisotopic mass
- 184.14632988
Overview
Butanoic acid, 3-methyl-, 3-hexenyl ester has been reported in Matricaria discoidea and Matricaria matricarioides with data available.
Names & identifiers
- Preferred name
- Butanoic acid, 3-methyl-, 3-hexenyl ester
- IUPAC
- hex-3-enyl 3-methylbutanoate
- English name
- FEMA 3498
- Molecular formula
- C11H20O2
- Molecular weight
- 184.28
Names & synonyms
Butanoic acid, 3-methyl-, 3-hexenyl esterDTXSID9064920RefChem:571434DTXCID003252010032-11-8hex-3-enyl 3-methylbutanoatecis-3-Hexenyl 3-methylbutanoate3-Hexen-1-yl isovalerate(Z)-Hex-3-en-1-yl 3-methylbutanoateSCHEMBL573192AIQLNKITFBJPFO-UHFFFAOYSA-N(Z)-3-hexen-1-yl 3-methylbutanoate
Show more names
CIS-3-HEXENYL 3-ISOVALERATEFEMA 3498hex-3-enyl isovalerateC3 HEXENYL ISOVALERATE(Z)-3-HEXENYL ISOVALERATEHEXENYL-CIS-3-ISO-VALERATE3-HEXENYL 3-METHYLBUTANOATEcis-3-Hexenyl isopentanoateHex-3-en-1-yl 3-methylbutanoateISOVALERIC ACID CIS-3-HEXENYL ESTER
AKOS025243690NS00082903
Database identifiers
- CAS
10032-11-8
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Boiling point
- 98 °C15 · 98 °C15 mm Hg(lit.)
- Density
- 0.874 g/mL · 0.874 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.432(lit.)
- FEMA
- 3498 · 3498 | 3-HEXENYL 3-METHYLBUTANOATE
- FLAVIS Number
- 9.505 · 09.505 | Hex-3-enyl isovalerate
- Flash point
- 140 °F · 140 °F
- Odor
- 10 % · at 10.00 % in dipropylene glycol. sweet green apple
- Odor Type
- green
- JECFA Number
- 202 · 202
- LogP
- 3.83 · 3.83
- Substances Added to Food (formerly EAFUS)
- 3 · 3-HEXENYL ISOVALERATE
- FDA UNII
- 9 KN8775G8 · L9KN8775G8
- EPA Substance Registry System
- 3 · Butanoic acid, 3-methyl-, 3-hexenyl ester (10032-11-8)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 3-hexenyl ester
Butanoic acid, 3-methyl-, 3-hexenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- NY1505000
- ridadr
- UN 3272 3/PG 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Description3-Hexenyl isovalerate has a powerful, sweet, green odor of apple and a buttery, apple-like taste. This substance may be synthesized by esterification of ds-3-hexenol with isovaleric acid.
Upstream & downstream products
Upstream raw materials
Suppliers26 total
湖北成丰化工有限公司13125175253 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
江西瑞威尔生物科技有限公司18502762009 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
湖北长耀生物科技有限公司17683887209 17683887209 · [email protected]
南京多隆生物科技有限公司18905173768 · [email protected]
普善实业（陕西）有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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