Basic information
- CAS
15706-73-7- Standard SMILES
CCCCOC(=O)C(C)CC- InChIKey
OTKQNSSMCDLVQV-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Overview
Butyl 2-methylbutanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Butyl 2-methyl butyrate
- IUPAC
- butyl 2-methylbutanoate
- English name
- Butyl 2-methylbutyrate
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
Butyl 2-methylbutyrate15706-73-7n-butyl 2-methylbutyrateButanoic acid, 2-methyl-, butyl esterbutyl 2-methyl butyraten-Butyl-2-methylbutyratealpha-Butyl 2-methylbutylateFEMA No. 3393n-Butyl 2-methyl butyrateButyric acid, 2-methyl-, butyl esterDTXSID4047046n-Butyl-2-methylbutyrate (natural)
Show more names
Butyl 2-methylbutanoateFEMA 33932-methyl-butanoicacibutylester2-Methylbutanoic acid, butyl esterFEMA 3393 USP/EP/BPutyl 2-MethylbutyrateButyl 2-methylbutyratMETHYL-2-BUTYL-BUTYRATEBUTYL METHYL 2 BUTYRATE
EINECS 239-798-2W313K2V7PGAI3-33622DTXCID2027046BUTYL 2-METHYL BUTYRATE [FCC]N-BUTYL 2-METHYL BUTYRATE [FHFI]RefChem:571656239-798-2
Database identifiers
- CAS
15706-73-7
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
FragrancesFragrance Ingredient (n-Butyl 2-methylbutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.856-0.866
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
179.00 °C. @ 760.00 mm Hg
180 °C
Refractive Index1.402-1.500
Physical Descriptioncolourless to pale yellow lquid
Collision Cross Section146.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4047046]
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
This chemical does not meet GHS hazard criteria for 3.7% (53 of 1450) of reports.
Warning
H226 (94.4%): 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 1450 reports by companies from 6 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 2-methyl-, butyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 2-methyl-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 2-methyl-, butyl ester: Environment tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (94.4%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 2915.60.5000
- risk_code
- 51/53
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS09
- hazard_code
- N
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 2-methyl-, butyl ester: ACTIVE
Applications
OccurrenceReported found in strawberry, fresh apple, apple juice, apricot, banana, sweet cherry and melon.
Usesflavors and fragrances
Upstream & downstream products
Upstream raw materials
Suppliers100 total
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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