Basic information
- CAS
10094-41-4- Standard SMILES
CCC=CCCOC(=O)C(C)CC- InChIKey
JKKGTSUICJWEKB-UHFFFAOYSA-N- Molecular formula
- C11H20O2
- Average molar mass
- 184.27 g/mol
- Monoisotopic mass
- 184.14632988
Overview
3-Hexenyl 2-methylbutyrate is a fatty acid ester.
Names & identifiers
- Preferred name
- 3-Hexenyl 2-methylbutyrate
- IUPAC
- hex-3-enyl 2-methylbutanoate
- English name
- cis-3-Hexenyl 2-methylbutanoate
- Molecular formula
- C11H20O2
- Molecular weight
- 184.28
Names & synonyms
3-Hexenyl 2-methylbutyrateHex-3-enyl 2-methylbutanoatehex-3-en-1-yl 2-methylbutanoateButanoic acid, 2-methyl-, 3-hexenyl esterRefChem:50219210094-41-4cis-3-Hexenyl-alpha-methylbutyrateSCHEMBL309639CHEBI:172070JKKGTSUICJWEKB-UHFFFAOYSA-N135835-64-2LMFA07010752
Show more names
hex-3-hex-3-enylhex-3-enyl2-Hex-3-enyl-2-methylbutyrat3-HEXENYL2-METHYLBUTANOATEhex-3-enyl2-methylbutyratecis-3-Hexenyl 2-methylbutanoateHEXENYL-CIS-3-ALPHA-METHYLBUTYRAT2-methyl-butanoicaci3-hexenylester2-Methylbutyric acid 3-hexenyl ester
AKOS0252436432-Methyl-butanoic acid 3-hexen-1-yl esterDB-251604NS00082514
Database identifiers
- CAS
10094-41-4
Properties
Computed structural properties
- XLogP
- 3.3
- 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
- 161
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.876-0.880
Solubility(in ethanol)
Boiling Point212 °C
Refractive Index1.428-1.434
Physical Descriptionclear, colourless liquid
Physicochemical properties
- Boiling point
- 231.8 · 231.8±19.0 °C(Predicted)
- Density
- 0.878 g/mL · 0.878 g/mL at 25 °C(lit.)
- FEMA
- 3497 · 3497 | 3-HEXENYL 2-METHYLBUTANOATE
- refractive index
- 20 · n20/D 1.432(lit.)
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, 2-methyl-, 3-hexenyl ester
Butanoic acid, 2-methyl-, 3-hexenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 2-methyl-, 3-hexenyl ester: Environment tier I assessment
Safety data
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3077 9/PG 3
- risk_code
- 51/53
- hazard_code
- N
- safety_code
- 61
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
Applications
Descriptioncis-3-Hexenyl 2-methylbutyrate has a strong, warm, fruity odor of apple and pineapple and a sweet, apple-like taste. May be synthesized from cis-3-hexenol via esterification with α-methylbutyric acid.
Usescis-3-Hexenyl 2-methylbutanoate is a floral volatile released by certain plants in response to predation.
Suppliers12 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
中科华药(江苏)生物科技有限公司18020125070 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
青岛海智微元生物科技有限公司18317699790 18317699790 · [email protected]
西安莱茵生物科技有限公司86-(0)29-85992781 17792393971 · [email protected]
BOC Sciences[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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