Methyl hexanoate
Basic information
- CAS
106-70-7- Standard SMILES
CCCCCC(=O)OC- InChIKey
NUKZAGXMHTUAFE-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Overview
Methyl caproate is a clear colorless liquid. (NTP, 1992)
Names & identifiers
- Preferred name
- Methyl hexanoate
- IUPAC
- methyl hexanoate
- English name
- Methyl hexanoate
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
METHYL HEXANOATEMethyl caproate106-70-7Hexanoic Acid Methyl EsterHexanoic acid, methyl esterMethyl hexoateMethyl n-hexanoateMethyl capronateMethyl hexylateCaproic acid methyl esterFEMA No. 2708formyl hexanoate
Show more names
METHYL AMYL ACETATEFEMA 2708HEXANOIC METHYLMethyl hexanoate (Methyl caproate)methylhexylate
246364VPJSNSC-5023DTXSID0047616CHEBI:77322RefChem:157891DTXCID8027616203-425-1Methyl n-hexoate
Database identifiers
- CAS
106-70-7- PubChem CID
- 7824
- DTXSID
DTXSID0047616- ChEBI
CHEBI:77322- UNII
- 246364VPJS
- EC Number
- 203-425-1
- Nikkaji
- J43.566J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 79
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SolventsSolvents -> Esters (<C12)
CosmeticsEmollient; Skin conditioning
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Methyl hexanoate) -> IFRA transparency List
LogP2.42
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.8846 at 68 °F (NTP, 1992) - Less dense than water; will float
0.880-0.889
Flavoring AgentsEU Flavoring substances
Solubility
less than 1 mg/mL at 72 °F (NTP, 1992)
1.33 mg/mL at 20 °C
Insoluble in water; soluble in propylene glycol and vegetable oils
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 < 0.1% (1 of 1891) of reports.
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)
Aggregated GHS information provided per 1891 reports by companies from 8 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Hexanoic acid, methyl ester
REACH registered substance: Methyl hexanoate (EC: 203-425-1)
Methyl hexanoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Hexanoic acid, methyl ester: Human health tier I assessment
DOT LabelCombustible Liquid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: This compound causes burns and may cause irritation.
Hazards SummaryMay cause irritation and burns; [NTP] May cause irritation; [Alfa Aesar MSDS]
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
UsesUsed as flavoring agent or adjuvant; [FDA] Used as an intermediate for caproic acid detergents, emulsifiers, wetting agents, stabilizers, resins, lubricants, plasticizers, and flavorings; [NTP]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Cosmetics -> Emollient; Skin conditioning
General Manufacturing InformationHexanoic acid, methyl ester: ACTIVE
Applications
DescriptionMethyl hexanoate is the methyl ester form of hexanoate with fruity type odor and flavor. It is formed by the esterification between methanol and hexanoate. It can be found in many sources such as wine grapes, melon, raspberry, blackberry, plum, quince, apple brandy, wines, Bourbon vanilla, coffee, black tea, potato, tomato, cheeses, rye bread, meats and other foodstuffs. Its major application is used as cosmetic, flavor and fragrance agents.
OccurrenceReported found in pineapple, apple, apricot, orange juice, black currants, guava, grapes, melon, papaya, pineapple, raspberry, blackberry, strawberry, potato, tomato, pepper, rye bread, cheeses, butter, milk, beef mutton, hop oil, beer, grape wine, cider, coffee, tea, honey, cloudberry, durian (Durio zibethinus), olive, passion fruit, plumcot, mushroom, starfruit, mango, wood apple, licorice, soursop, cashew apple, wort, cherimoya, kiwifruit, babaco fruit (Carica pentagona Heilborn), Bourbon vanilla, mountain papaya, oyster, custard apple, nectarine, naranjilla, lamb’s lettuce, loganberry, cape gooseberry, spineless monkey orange, Chinese quince and pawpaw.
Intermediate for caproic acid detergents, emulsifiers, wetting agents, stabilizers, resins, lubricants, plasticizers, flavoring.
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Related reactions
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Compound notes
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