Basic information
- CAS
2445-78-5- Standard SMILES
CCC(C)COC(=O)C(C)CC- InChIKey
PVYFCGRBIREQLL-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Overview
2-Methylbutyl 2-methylbutanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- 2-Methylbutyl 2-methylbutyrate
- IUPAC
- 2-methylbutyl 2-methylbutanoate
- English name
- 2-Methylbutyl 2-methylbutyrate
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
2-METHYLBUTYL 2-METHYLBUTYRATE2-Methylbutyl 2-methylbutanoateButanoic acid, 2-methyl-, 2-methylbutyl esterFEMA No. 3359UNII-HYC739X7BPHYC739X7BP2-methyl butyl 2-methyl butyrateEINECS 219-497-22-Methylbutanoic acid 2-methylbutyl ester2-methylbutanoic acid 2-methyl butyl esterFEMA 3359DTXSID40862947
Show more names
UNII:HYC739X7BP2-Methylbutyl 2-meth2-Methy Butyl -2-Methy ButylMETHYL-2-BUTYL-2-METHYLBUTYRATE2-Methylbutyl-2-methylbutanoate2-METHYLBUTYL DL-2-METHYLBUTYRATEMethylbutyricacidmethylbutylester2-MethylbutylDL-2-Methylbutyrate>
2-Methyl buthyl 2-methyl butanoate2-METHYLBUTYL 2-METHYLBUTYRATE [FHFI]2-METHYL BUTANOIC ACID-2-METHYL BUTYL ESTERRefChem:88272DTXCID70811645(+-)-2-METHYLBUTYL 2-METHYLBUTYRATE219-497-22-Methylbutyl 2-methylbutanoic acid
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 132
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (2-Methylbutyl 2-methylbutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.854-0.864
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
70.00 to 72.00 °C. @ 11.00 mm Hg
184-187 °C
Refractive Index1.409-1.509
Physical Descriptioncolourless to pale yellow lquid
Physicochemical properties
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 7.2% (12 of 167) of reports.
H411 (92.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 167 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 2-methyl-, 2-methylbutyl ester
Butanoic acid, 2-methyl-, 2-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Chronic 2 (92.8%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3082 9/PG 3
- hs_code
- 29156000
- risk_code
- 51/53
- Signal word
- Warning
- hazard_code
- N
- safety_code
- 61
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- Precautionary statements
- P210-P280-P370+P378-P403+P235-P501
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-, 2-methylbutyl ester: ACTIVE
Applications
Description2-Methylbutyl 2-methylbutyrate is like fruit, berry, and apple. May be prepared by esterification of 2-methylbutanoic acid with 2-methyl-1-butanol; by condensation of isobutyraldehyde at 120°C.
OccurrenceReported found as a component in the essential oil of hops (Humulus lupulus); also as the odorous component in Vaccinium vitis-idaea and in cocoa beans. Also reported found in apple, apricot, feyoa fruit (Feijoa sellowiana), melon, peppermint oil, spearmint oil, filberts, lovage leaf, myrtle leaf and berry and Roman chamomile oil
Preparation methods
PreparationBy esterification of 2-methylbutanoic acid with 2-methyl-1-butanol; by condensation of isobutyraldehyde at 120°C
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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