Hexyl hexanoate
Synonym(s):Hexyl caproate
- CAS NO.:6378-65-0
- Empirical Formula: C12H24O2
- Molecular Weight: 200.32
- MDL number: MFCD00053808
- EINECS: 228-952-4
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-11-19 23:02:33
What is Hexyl hexanoate?
Description
Hexyl hexanoate has a herbaceous odor. May be synthesized by passing n-hexyl alcohol over CuO + UO3 catalyst at 220 - 310°C, or by treating n-hexyl alcohol with Ca(Br03)2 and diluted aqueous HBr at 30°C.
Chemical properties
Oily liquid
Chemical properties
Hexyl hexanoate has an herbaceous odor
Occurrence
Reported found in apple, apricot, banana, sweet cherry, orange peel oil, guava, grapes, melon, papaya, strawberry fruit and jam, tomato, Parmesan cheese, rum, cider, sherry, grape wine, black tea, passion fruit, plum, mushroom, starfruit, quince, cherimoya, mountain papaya, black choke cherry, spineless monkey orange, Chinese quince peel and hog plum (Spondias mombins L.)
The Uses of Hexyl hexanoate
Hexyl hexanoate is probably more often used in flavor compositions, mainly in fruit flavors to add freshness and a touch of green note to various berry and fruit imitations flavors. It gives good effects in Strawbemy, a flavor in which the Hexyl family plays an important role. Concentrations are usually as low as 2 to 10 ppm in the finished product. Approved for use in food flavors by the American F.R.
Preparation
By passing n-hexyl alcohol over CuO + UO3 catalyst at 220 to 310°C, or by treating n-hexyl alcohol with Ca(BrO3)2 and diluted aqueous HBr at 30°C
Definition
ChEBI: Hexyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with hexan-1-ol. It is a constituent found in passion fruit, apples, strawberries and wine. It has a role as a plant metabolite, a volatile oil component, a flavouring agent and a fragrance. It is functionally related to a hexan-1-ol.
Aroma threshold values
Detection: 6.4 ppm
Taste threshold values
Taste characteristics at 40 ppm: sweet, fruity and green with tropical notes.
Synthesis Reference(s)
The Journal of Organic Chemistry, 43, p. 371, 1978 DOI: 10.1021/jo00396a054
Flammability and Explosibility
Not classified
Properties of Hexyl hexanoate
Melting point: | −55 °C(lit.) |
Boiling point: | 245-246 °C(lit.) |
Density | 0.863 g/mL at 25 °C(lit.) |
vapor pressure | 2.4Pa at 20℃ |
FEMA | 2572 | HEXYL HEXANOATE |
refractive index | n |
Flash point: | 211 °F |
solubility | Almost insoluble in water, soluble in alcohol and Propylene glycol, miscible with oils. |
form | neat |
form | slightly oily liquid |
Specific Gravity | 0.87 |
color | Colorless to Almost colorless |
Odor | at 10.00 % in dipropylene glycol. herbal fresh cut grass vegetable fruity |
Water Solubility | 951μg/L at 20℃ |
JECFA Number | 164 |
CAS DataBase Reference | 6378-65-0(CAS DataBase Reference) |
NIST Chemistry Reference | Hexanoic acid, hexyl ester(6378-65-0) |
EPA Substance Registry System | Hexanoic acid, hexyl ester (6378-65-0) |
Safety information for Hexyl hexanoate
Computed Descriptors for Hexyl hexanoate
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