Isoamyl isobutyrate
Basic information
- CAS
2050-01-3- Standard SMILES
CC(C)CCOC(=O)C(C)C- InChIKey
VFTGLSWXJMRZNB-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Overview
Isoamyl isobutyrate is a fatty acid ester obtained by the formal condensation of isoamylol with isobutyric acid. It has a role as a metabolite. It is functionally related to an isoamylol and an isobutyric acid.
Names & identifiers
- Preferred name
- Isoamyl isobutyrate
- IUPAC
- 3-methylbutyl 2-methylpropanoate
- English name
- Isopentyl isobutyrate
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
Isoamyl isobutyrateIsopentyl isobutyrate2050-01-33-Methylbutyl 2-methylpropanoatePropanoic acid, 2-methyl-, 3-methylbutyl ester3-Methylbutyl isobutyrateIsoamyl 2-methylpropanoateIsobutyric acid, isopentyl esterIsopentyl 2-methylpropanoate3-Methyl-1-butyl isobutyrateIsopentyl alcohol, isobutyrateRF0ZT103EG
Show more names
FEMA 3507Propanoicacid,2-methyl-,3-methylbutylesterIsoamyl isoblutyrateIsoamylIsobutyrate>Isopentyl isobutanoate3-MethylbutylisobutyratIso-AMyl Iso-Butyrate Iso
FEMA No. 3507DTXSID0062131CHEBI:87537RefChem:791549DTXCID3036311218-078-1Isoamyl isobutanoateIsopentyl isobutanoate
Database identifiers
- CAS
2050-01-3- PubChem CID
- 519786
- DTXSID
DTXSID0062131- ChEBI
CHEBI:87537- UNII
- RF0ZT103EG
- EC Number
- 218-078-1
- Nikkaji
- J1.793K
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 117
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (3-Methylbutyl 2-methylpropanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Boiling Point168.00 to 171.00 °C. @ 760.00 mm Hg
Physicochemical properties
- Melting point
- -73 °C · -73°C (estimate)
- Boiling point
- 169 · 169-171 °C(lit.)
- Density
- 0.856 g/mL · 0.856 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.406(lit.)
- FEMA
- 3507 · 3507 | 3-METHYLBUTYL 2-METHYLPROPANOATE
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 1518 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 3-methylbutyl ester
Regulation (EC) No 1831/2003 (amended)
Propanoic acid, 2-methyl-, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 3-methylbutyl ester: Human health tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2620 3/PG 3
- hs_code
- 29159000
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16
- hazard_class
- 3
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 3-methylbutyl ester: ACTIVE
Applications
OccurrenceReported found in banana, feyoa fruit (Feijoa sellowiana), grapes, melon, papaya, corn oil, beer, hop oil, whiskies, white wine, honey, jackfruit, cherimoya and Roman chamomile oil.
UsesFinds limited use in perfumery as a modifier for Amyl phenylacetate and other heavy esters, or as a trace component topnote item. Extensively used in flavor compositions for introduction of light, fruity notes: Apple, Apricot, Banana, Berry, Peach, etc.
Preparation methods
PreparationBy passing vapors of isobutyl alcohol and isoamyl alcohol over an Ag-activated Cu-MnO catalyst.
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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