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W220108

Sigma-Aldrich

Butyl hexanoate

≥98%, FG

Synonym(s):

Butyl caproate, Hexanoic acid butyl ester, NSC 4022

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About This Item

Linear Formula:
CH3(CH2)4CO2(CH2)3CH3
CAS Number:
626-82-4
Molecular Weight:
172.26
FEMA Number:
2201
EC Number:
210-964-6
Council of Europe no.:
313
MDL number:
MFCD00053804
UNSPSC Code:
12164502
PubChem Substance ID:
24900912
Flavis number:
9.063
NACRES:
NA.21

biological source

synthetic

Quality Level

400

grade

FG
Halal
Kosher

agency

meets purity specifications of JECFA

reg. compliance

EU Regulation 1334/2008 & 178/2002
FDA 21 CFR 117
FDA 21 CFR 172.515

assay

≥98%

refractive index

n20/D 1.416 (lit.)

bp

61-62 °C/3 mmHg (lit.)

density

0.866 g/mL at 25 °C (lit.)

application(s)

flavors and fragrances

documentation

see Safety & Documentation for available documents

food allergen

no known allergens

organoleptic

berry; fruity

SMILES string

CCCCCC(=O)OCCCC

InChI

1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3

InChI key

RPRPDTXKGSIXMD-UHFFFAOYSA-N

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General description

Butyl hexanoate is an aliphatic ester that can be used as a flavoring agent. It is one of the main volatile compounds found in apples. Along with red sticky sphere traps, butyl hexanoate can also act as an odor lure for apple maggot flies.

Storage Class

10 - Combustible liquids

wgk_germany

WGK 2

flash_point_f

177.8 °F - closed cup

flash_point_c

81 °C - closed cup

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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M Guadalupe Sánchez-Otero et al.
Environmental technology, 31(10), 1101-1106 (2010-08-20)
The recombinant lipase LipMatCCR11 from the thermophilic strain Geobacillus thermoleovorans CCR11 was applied in the synthesis of n-butyl caproate via transesterification in hexane and xylene. The short chain flavour ester was obtained by alcoholysis from ethyl caproate and n-butyl alcohol
K Takahashi et al.
Biochemical and biophysical research communications, 131(2), 532-536 (1985-09-16)
Lipoprotein lipase was modified with 2,4-bis(O-methoxypolyethylene glycol)-6-chloro-s-triazine; forty-six percent out of seven amino groups in the molecule were substituted. The modified lipase catalyzed ester-exchange reactions between an ester and an alcohol, between an ester and an acid, and between two
Burdock GA
Encyclopedia of Food and Color Additives, 1, 341-342 (1997)
Fruit odor discrimination and sympatric host race formation in Rhagoletis
Linn C, et al
Proceedings of the National Academy of Sciences of the USA, 100(20), 11490-11493 (2003)
Evaluation of odor lures for use with red sticky spheres to trap apple maggot (Diptera: Tephritidae).
Reynolds AH & Prokopy RJ.
Journal of Economic Entomology, 90(6), 1655-1660 (1997)
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