Isoamyl valerate
Basic information
- CAS
2050-09-1- Standard SMILES
CCCCC(=O)OCCC(C)C- InChIKey
UBLAMKHIFZBBSS-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Overview
3-Methylbutyl pentanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Isoamyl valerate
- IUPAC
- 3-methylbutyl pentanoate
- English name
- ISOPENTYL VALERATE
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
Isoamyl valerate3-Methylbutyl pentanoate2050-09-1Isopentyl pentanoateIsopentyl valeratePentanoic acid, 3-methylbutyl ester3-Methylbutyl valerate7HQJ459H95ISOPENTYL ALCOHOL, VALERATE3-METHYL-1-BUTYL N-VALERATENSC 7006NSC-7006
Show more names
pentanoicacid,3-methylbutylesterIsoamylValerate>ISOPENTYL VALERATEiso-Amyl N-valerateValeric acid isoamyl esterValeric acid isopentyl ester
ISOAMYL N-VALERATEVALERIC ACID, ISOPENTYL ESTERDTXSID70174484EINECS 218-081-8AI3-24391RefChem:791561DTXCID1096975218-081-8
Database identifiers
- CAS
2050-09-1- PubChem CID
- 74901
- DTXSID
DTXSID70174484- ChEBI
CHEBI:179541- UNII
- 7HQJ459H95
- EC Number
- 218-081-8
- Nikkaji
- J184.202A
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
- 12
- Formal charge
- 0
- Complexity
- 119
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (3-Methylbutyl valerate) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Boiling Point185.00 to 186.00 °C. @ 760.00 mm Hg
Physicochemical properties
- Melting point
- -68.47 °C · -68.47°C (estimate)
- Boiling point
- 188 °C · 188°C(lit.)
- Density
- 0.862 g/mL · 0.862 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.416
- FLAVIS Number
- 9.198 · 09.198 | Isopentyl valerate
- form
- clear liquid
- color
- Colorless to Almost colorless
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 (84%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P391, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 94 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Pentanoic acid, 3-methylbutyl ester
Pentanoic acid, 3-methylbutyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - Pentanoic acid, 3-methylbutyl ester: Human health tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (84%)
Safety data
- wgk
- 3
- ridadr
- UN 3082 9/PG 3
- hs_code
- 2915.60.5000
- risk_code
- 51/53
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS09
- hazard_code
- N
- safety_code
- 61
- Hazard statements
- H226-H411
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use ClassificationFragrance Ingredients
Applications
UsesFruit essences, flavoring agent.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 3-Methylbutyl pentanoate is a fatty acid ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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