2-Methylbutyl isovalerate

HCID 62445

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Basic information

CAS: 2445-77-4
Standard SMILES: CCC(C)COC(=O)CC(C)C
InChIKey: CYGPPWVXOWCHJB-UHFFFAOYSA-N
Molecular formula: C10H20O2
Average molar mass: 172.26 g/mol
Monoisotopic mass: 172.14632988

Overview

2-Methylbutyl 3-methylbutanoate is a fatty acid ester.

Names & identifiers

Preferred name: 2-Methylbutyl isovalerate
IUPAC: 2-methylbutyl 3-methylbutanoate
English name: 2-Methylbutyl isovalerate
Molecular formula: C10H20O2
Molecular weight: 172.26

Names & synonyms

2-Methylbutyl isovalerate2-Methylbutyl 3-methylbutanoate2445-77-42-Methylbutyl isopentanoateIsovaleric acid, 2-methylbutyl esterButanoic acid, 3-methyl-, 2-methylbutyl ester2-Methylbutyl isovalerianateFEMA No. 3506DTXSID40414407G5TZ5034WDTXCID2021440RefChem:88278

Show more names

METHYL-2-BUTYL-ISO-VALERATE2-METHYLBUTYL-3-METHYLBUTYRATE2-METHYLBUTYL ISOVALERATE NATURAL2-METHYLBUTYL ISOVALERATE 98+% FCC3-methyl-butanoicaci2-methylbutylester

219-496-7MFCD002095372-methylbutylisovalerate2,4-dihydroxycinnamicacidFEMA 35063-Methylbutanoic acid, 2-methylbutyl esterstarbld0009588Fema3506

Database identifiers

CAS: 2445-77-4
PubChem CID: 62445
DTXSID: DTXSID4041440
ChEMBL: CHEMBL3182254
ChEBI: CHEBI:179538
UNII: 7G5TZ5034W
EC Number: 219-496-7
Nikkaji: J102.393D

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 12
Formal charge: 0
Complexity: 130

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]

FragrancesFragrance Ingredient (2-Methylbutyl 3-methylbutanoate) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.852-0.857

Flavoring AgentsEU Flavoring substances

Solubility(in ethanol)

Physicochemical properties

Melting point: -68.47 °C · -68.47°C (estimate)
Boiling point: 191 · 191-195 °C(lit.)
Density: 0.858 g/mL · 0.858 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.414(lit.)
FEMA: 3506 · 3506 | 2-METHYLBUTYL 3-METHYLBUTANOATE
FLAVIS Number: 9.531 · 09.531 | 2-Methylbutyl isovalerate
Flash point: 143 °F · 143 °F
solubility: Insoluble in water, soluble in alcohol and oils.
color: Colorless liquid.
Odor: 100 % · at 100.00 %. herbal fruity earthy cheese apple green
Odor Type: fruity
biological source: synthetic
JECFA Number: 204 · 204
Major Application: flavors and fragrances
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3
InChIKey: CYGPPWVXOWCHJB-UHFFFAOYSA-N
SMILES: CCC(C)COC(=O)CC(C)C
LogP: 3.53 · 3.53
CAS DataBase Reference: 2445 · 2445-77-4
Substances Added to Food (formerly EAFUS): 2 · 2-METHYLBUTYL ISOVALERATE
FDA 21 CFR: 172.515 · 172.515
EWG's Food Scores: 1 · 1
FDA UNII: 7 G5TZ5034W · 7G5TZ5034W
NIST Chemistry Reference: 3 · Butanoic acid, 3-methyl-, 2-methylbutyl ester(2445-77-4)
EPA Substance Registry System: 2 · 2-Methylbutyl isovalerate (2445-77-4)
UNSPSC Code: 12164502 · 12164502
NACRES: 21 · NA.21
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
WGK Germany: 3 · 3
TSCA: TSCA listed
Storage Class: 10 · 10 - Combustible liquids

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 · 3 items

This chemical does not meet GHS hazard criteria for 100% (136 of 136) of all reports.

Not Classified

Aggregated GHS information provided per 136 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Butanoic acid, 3-methyl-, 2-methylbutyl ester

Regulation (EC) No 1831/2003 (amended)

Butanoic acid, 3-methyl-, 2-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, 2-methylbutyl ester: Environment tier I assessment

Hazard Classes and CategoriesNot Classified

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
tsca: TSCA listed
Storage Class: 10 - Combustible liquids

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

Use Classification · 3 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationButanoic acid, 3-methyl-, 2-methylbutyl ester: ACTIVE

Applications · 3 items

Description2-Methylbutyl isovalerate has a herbaceous, fruity, somewhat earthy fragrance with a sweet, herbaceous, fruity flavor. May be prepared by direct esterification of 2-methylbutanol with isovaleric acid.

OccurrenceReported found in tomato, peppermint and oil, Scotch spearmint oils, cheddar cheese, hop oil, sherry, quince, jackfruit and whiskey.

UsesFood additive.

Preparation methods

PreparationBy direct esterification of 2-methylbutanol with isovaleric acid.

Suppliers59 total

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Additional notes

DefinitionChEBI: 2-Methylbutyl 3-methylbutanoate is a fatty acid ester.

Related reactions

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Compound notes

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