Basic information
- CAS
110-45-2- Standard SMILES
CC(C)CCOC=O- InChIKey
XKYICAQFSCFURC-UHFFFAOYSA-N- Molecular formula
- C6H12O2
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.08372962
Overview
Isoamyl formate is the formate ester of isoamylol. It is functionally related to an isoamylol.
Names & identifiers
- Preferred name
- Isoamyl formate
- IUPAC
- 3-methylbutyl formate
- English name
- Isopentyl formate
- Molecular formula
- C6H12O2
- Molecular weight
- 116.16
Names & synonyms
Isopentyl formateISOAMYL FORMATE110-45-23-Methylbutyl formate1-Butanol, 3-methyl-, formate3-Methyl-1-butyl formateFEMA No. 20691-Butanol, 3-methyl-, 1-formateiso-Amyl FormateNSC 6530EINECS 203-769-2BRN 1739893
Show more names
AMYL FORMATEFEMA 2069ISOAMYLFORMIATIsomyl Formatelsoamyl formateIsopentylformiatisoamylmethanoateIsoamylFormate>
3-Methyl-1-butanol 1-formateUNII-50L53EN043AI3-15291NSC-653050L53EN043ISOAMYL FORMATE [MI]ISOAMYL FORMATE [FCC]ISOAMYL FORMATE [FHFI]
Database identifiers
- CAS
110-45-2- PubChem CID
- 8052
- DTXSID
DTXSID00861734- ChEBI
CHEBI:31726- UNII
- 50L53EN043
- EC Number
- 203-769-2
- Nikkaji
- J1.973I
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
- 8
- Formal charge
- 0
- Complexity
- 59.5
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isoamyl formate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.881-0.889
Flavoring AgentsEU Flavoring substances
Solubility
3.5 mg/mL at 25 °C
soluble in ethanol, most fixed oils and propylene glycol, slightly soluble in water, insoluble in glycerol
1ml in 40ml 60% ethanol (in ethanol)
Boiling Point
123.00 to 124.00 °C. @ 760.00 mm Hg
124 °C
Melting Point-93.5 °C
Refractive Index
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
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 0.7% (11 of 1650) of reports.
Danger
H225 (96.6%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Hazard information
Regulatory Information
Chemical: 1-Butanol, 3-methyl-, formate
Regulation (EC) No 1831/2003 (amended)
1-Butanol, 3-methyl-, formate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1-Butanol, 3-methyl-, formate: Human health tier I assessment
Hazard Classes and Categories
Flam. Liq. 2 (96.6%)
Flammable liquid - category 2
Flammable liquids - Category 2
Flam. Liq. 2
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- NT0185000
- ridadr
- UN 1109 (AMYL FORMATES)
- hs_code
- 29151300
- Toxicity
- LD50 orally in rats: 9840 mg/kg, P. M. Jenner et al., Food Cosmet. Toxicol. 2, 327 (1964)
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 Information1-Butanol, 3-methyl-, 1-formate: ACTIVE
Applications
DescriptionIsoamyl formate has a fruity, characteristic odor suggestive of black currant and plum with a corresponding sweet taste. May be prepared by reacting concentrated H2S04 over a mixture of isoamyl alcohols and sodium formate.
OccurrenceReported found in apple, pineapple, strawberry, vinegar, Gruyere cheese, chicken fat, beer, cognac, rum, cider, port wine, tea, honey, avocado, plumcot, mango, quince and sea buckthorn (Hippophae rhamnoides L.)
UsesIsoamyl Formate is a synthetic flavoring agent that is a moderately stable, colorless to light yellow liquid of pungent pear-plum odor, being soluble in most fixed oils, mineral oil, and propylene glycol. Storage should be in a glass or tin container. It is used in fruit flavors such as pear, plum, and peach for application in dessert gels, puddings, candy, and ice cream at 14–28 ppm.
UsesArtificial fruit syrups.
Preparation methods
PreparationBy reacting concentrated H2SO4 over a mixture of isoamyl alcohols and sodium formate.
Upstream & downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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