Hexyl isovalerate

HCID 61455

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Basic information

CAS: 10032-13-0
Standard SMILES: CCCCCCOC(=O)CC(C)C
InChIKey: RSDDTPVXLMVLQE-UHFFFAOYSA-N
Molecular formula: C11H22O2
Average molar mass: 186.29 g/mol
Monoisotopic mass: 186.16197994

Overview

Hexyl 3-methylbutanoate is a fatty acid ester.

Names & identifiers

Preferred name: Hexyl isovalerate
IUPAC: hexyl 3-methylbutanoate
English name: HEXYL ISOVALERATE STANDARD FOR GC
Molecular formula: C11H22O2
Molecular weight: 186.29

Names & synonyms

Hexyl isovalerateHexyl 3-methylbutanoate10032-13-0Hexyl isopentanoateButanoic acid, 3-methyl-, hexyl estern-Hexyl isopentanoateHexyl isovaleriateIsovaleric acid, hexyl ester3-Methylbutyric acid hexyl esterHexyl isovalerianateHexyl 3-methyl butanoateFEMA No. 3500

Show more names

n-hexylisopentanoate3-methyl-butanoicacihexylester3-Methylbutanoic acid, hexyl esterHexylisovaleratHEXYLISOVALERIANAT1-Hexanol isovalerateisovalericacid,hexylesterHexyl isovalerate(kosher)

n-Hexyl iso-valerate5FJ2M7YCY6Hexyl 3-methylbutyrate3-Methylbutanoic acid hexyl esterHexyl 3-methylbutanoate (natural)UNII-5FJ2M7YCY6EINECS 233-105-7BRN 1759161

Database identifiers

CAS: 10032-13-0
PubChem CID: 61455
DTXSID: DTXSID4064921
ChEBI: CHEBI:179380
UNII: 5FJ2M7YCY6
EC Number: 233-105-7
Nikkaji: J149.337J

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 13
Formal charge: 0
Complexity: 130

Experimental & physicochemical properties

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

FragrancesFragrance Ingredient (Hexyl isovalerate) -> IFRA transparency List

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

Density0.853-0.857

Flavoring AgentsEU Flavoring substances

Solubility · 2 items

soluble in alcohol, most fixed oils; insoluble in water

(in ethanol)

Physicochemical properties

Melting point: -63.1 °C · -63.1°C (estimate)
Boiling point: 215 °C · 215 °C(lit.)
Density: 0.857 g/mL · 0.857 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.419
FEMA: 3500 · 3500 | HEXYL ISOVALERATE
FLAVIS Number: 9.529 · 09.529 | Hexyl isovalerate
Flash point: 190 °F · 190 °F
Odor: 100 % · at 100.00 %. sweet green fruity apple unripe fruit apple skin strawberry
Odor Type: fruity
JECFA Number: 199 · 199
Cosmetics Ingredients Functions: PERFUMING
LogP: 4.24 · 4.24
Substances Added to Food (formerly EAFUS): HEXYL ISOVALERATE
FDA UNII: 5 FJ2M7YCY6 · 5FJ2M7YCY6
EPA Substance Registry System: 3 · Butanoic acid, 3-methyl-, hexyl ester (10032-13-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
WGK Germany: 2 · 2
RTECS: 7908500 · EK7908500
TSCA: TSCA listed

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 97.9% (92 of 94) of all reports.

Not Classified

Aggregated GHS information provided per 94 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Butanoic acid, 3-methyl-, hexyl ester

Regulation (EC) No 1831/2003 (amended)

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

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

Hazard Classes and CategoriesNot Classified

Safety data

wgk: 2
tsca: TSCA listed
rtecs: EK7908500
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

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-, hexyl ester: ACTIVE

Applications

DescriptionHexyl isovalerate has an odor suggestive of unripe fruit. It is mainly employed in perfumery (earthy and tobacco notes). May be synthesized by esterification of n-hexanol with isovaleric acid.

OccurrenceReported found in banana, bell pepper, spearmint and other mint oils, cider, white wine, sparkling wine, yellow passion friut, cherimoya, nectarines and lamb’s lettuce.

Preparation methods

PreparationBy esterification of n-hexanol with isovaleric acid

Upstream & downstream products

Upstream raw materials

2-Methyl butyric acid 1-Hexanol

Suppliers54 total

Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

清宁生物（江苏博泉生物科技有限公司）王 19352250998 13160238781 · [email protected]

广东百科试剂有限公司13532366769 13686183698 · [email protected]

武汉市聚舜化工有限公司027-02783261126 18971318572 · [email protected]

梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

Additional notes

DefinitionChEBI: Hexyl 3-methylbutanoate is a fatty acid ester.

Related reactions

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Compound notes

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