Isoprenyl acetate
Basic information
- CAS
5205-07-2- Standard SMILES
C=C(C)CCOC(C)=O- InChIKey
OCUAPVNNQFAQSM-UHFFFAOYSA-N- Molecular formula
- C7H12O2
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.08372962
Overview
3-Methyl-3-butenyl acetate is a carboxylic ester.
Names & identifiers
- Preferred name
- Isoprenyl acetate
- IUPAC
- 3-methylbut-3-enyl acetate
- English name
- 3-Buten-1-ol, 3-methyl-, acetate
- Molecular formula
- C7H12O2
- Molecular weight
- 128.17
Names & synonyms
3-Methyl-3-butenyl acetate3-methylbut-3-enyl acetate5205-07-23-methylbut-3-en-1-yl acetateisoprenyl acetate3-Buten-1-ol, 3-methyl-, 1-acetate3-methyl-3-buten-1-yl acetate3-Buten-1-ol, 3-methyl-, acetateAcetic acid, 3-methylbut-3-enyl ester3-Methyl-3-buten-1-ol, acetate1-Acetoxy-3-methyl-3-butene962IG82H5B
Show more names
ISOPRENYLACETATE3-methylbut-3-enyl ethanoateAcetic acid 3-methyl-3-butenyl ester
FEMA NO. 3991ISOPRENYL ACETATE [FHFI]DTXSID30863504EINECS 225-996-63-METHYL-3-BUTEN-1-OL ACETATEEC 225-996-6RefChem:792086DTXCID40812109
Database identifiers
- CAS
5205-07-2- PubChem CID
- 78879
- DTXSID
DTXSID30863504- ChEBI
CHEBI:173495- UNII
- 962IG82H5B
- EC Number
- 225-996-6
- Nikkaji
- J297.937C
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 116
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3-Methyl-3-butenyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.904-0.914
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents
soluble (in ethanol)
Boiling Point151-152 °C
Refractive Index1.418-1.426
Physical DescriptionClear colourless to slightly yellow liquid; fruity aroma
Physicochemical properties
- Boiling point
- 164.85 ℃ · 164.85℃ at 101.3kPa
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): 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 221 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 3-Buten-1-ol, 3-methyl-, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: 3-methyl-3-butenyl acetate (EC: 225-996-6)
3-Buten-1-ol, 3-methyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 3-Buten-1-ol, 3-methyl-, acetate: Environment tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H226
- REACH Registrations
- Active
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3-Buten-1-ol, 3-methyl-, 1-acetate: ACTIVE
Applications
OccurrenceReportedly present in pineapple, nectarine and penpino fruit (Solanum muricantum)
Additional notes
DefinitionChEBI: 3-Methyl-3-butenyl acetate is a carboxylic ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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