2-Methylbutyl Acetate
Basic information
- CAS
624-41-9- Standard SMILES
CCC(C)COC(C)=O- InChIKey
XHIUFYZDQBSEMF-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Overview
2-methylbutyl acetate is the acetate ester of 2-methylbutan-1-ol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to a 2-methylbutan-1-ol.
Names & identifiers
- Preferred name
- 2-Methylbutyl Acetate
- IUPAC
- 2-methylbutyl acetate
- English name
- 2-Methylbutyl acetate
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
2-METHYLBUTYL ACETATE624-41-92-Methyl-1-butyl acetate2-methyl-1-butanol acetateAcetic acid 2-methylbutyl ester1-Butanol, 2-methyl-, acetate2-methylbutanol acetateFEMA No. 36441-Butanol, 2-methyl-, 1-acetate2-Methylbutyl acetate (natural)DTXSID2027254EINECS 210-843-8
Show more names
2-methyl-1-butanoacetate2-methybutyl acetateFEMA 3644METHYL-2-BUTYL-ACETATEaceticacidmethylbutylesterIsoamyl Acetate Iso2-Methylbutylacetat
IY8732E0YCXHIUFYZDQBSEMF-UHFFFAOYSA-DTXCID207254CHEBI:505852-METHYLBUTYL ACETATE [FCC]2-METHYLBUTYL ACETATE [FHFI]2Methyl1butyl acetateRefChem:475998
Database identifiers
- CAS
624-41-9- PubChem CID
- 12209
- DTXSID
DTXSID2027254- ChEMBL
CHEMBL3188103- ChEBI
CHEBI:50585- UNII
- IY8732E0YC
- EC Number
- 210-843-8
- Nikkaji
- J95.657K
Properties
Computed structural properties
- XLogP
- 2.1
- 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
- 88.9
Experimental & physicochemical properties
SolventsSolvents -> Esters (<C12)
FragrancesFragrance Ingredient (2-Methylbutyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.872-0.877
Flavoring AgentsEU Flavoring substances
Solubility
soluble in fat; slightly soluble in water
(in ethanol)
Boiling Point
138.00 °C. @ 741.00 mm Hg
141 °C (720 mmHg)
Vapor Pressure
6.34 [mmHg]
4 mmHg
Refractive Index1.399-1.404
Physical Description
Liquid
Transparent liquid; [OECD SIDS: Primary Amyl Acetate (Mixed Isomers) - 2006] Colorless to pale yellow liquid with a fruity odor like bananas; [Charkit Chemical MSDS]
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: 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)
Warning
H226 (> 99.9%): 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)
Hazard information
Regulatory Information
Chemical: 1-Butanol, 2-methyl-, acetate
Regulation (EC) No 1831/2003 (amended)
1-Butanol, 2-methyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Butanol, 2-methyl-, 1-acetate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
2-methylbutyl acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards Summary
Safe when used as a flavoring agent in food; [JECFA] Primary Amyl Acetate: A reaction-process mixture containing 65% 1-pentyl acetate (CAS# 628-63-7) and 35% 2-methyl-1-butyl acetate (CAS# 624-41-9); No evidence of skin sensitization in human repeat-insult patch testing using 20% solution; Exposure to vapor by volunteers for 3-5 minutes causes transient throat irritation at 100 ppm, mild eye and nose irritation and severe throat irritation at 200 ppm, and throat, eye, and nose irritation, cough, marked nasal secretion, and mild fatigue at 900 ppm; In animal experiments, no clinical signs of toxicity and no mortality in rats exposed to concentrations up to 2,660 mg/m3 for 14 weeks or 6,384 for 13 weeks; No evidence of neurotoxicity in the 13-week inhalation study; Decreased CNS function in mice exposed to 21,280 mg/m3/20min; [OECD SIDS: Primary Amyl Acetate (Mixed Isomers) - 2006] May cause irritation; [Charkit Chemical MSDS] See n-Amyl acetate.
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Uses
Permitted for use as an inert ingredient in non-food pesticide products; [EPA] Used as flavoring agent or adjuvant; [FDA] Has been found in certain fruits and cooked foods; Only produced as a constituent of Primary Amyl Acetate, which is used as a direct solvent in automotive paints and clearcoats, to make pharmaceuticals, and may be used in cosmetics to enhance fragrance; [OECD SIDS: Primary Amyl Acetate (Mixed Isomers) - 2006]
Painting (Solvents) [Category: Paint]
U.S. Production2023: 1,000,000 - <5,000,000 lb
Consumer UsesFragrance
Industry UsesSolvent
Household ProductsInformation on 5 consumer products that contain 2-Methylbutyl acetate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Pharmaceutical and Medicine Manufacturing
1-Butanol, 2-methyl-, 1-acetate: ACTIVE
Applications
Description2-Methylbutyl acetate has an apple peel and banana odor.
Reported found in apple, apple juice, pear, Scotch whiskey, white wine, Bantu beer, beer, cider, cocoa, fig, grape, melon, pineapple, plum, baked potato, rum, sherry, strawberry, wine, apricot, vinegar, sweet cherry, pimento berry, olive, rye bread, cognac, malt whiskey, rum, nectarines, mountain papaya and mango.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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