ChemicalBook--->CAS DataBase List--->591-68-4

591-68-4

591-68-4 Structure

591-68-4 Structure
IdentificationMore
[Name]

BUTYL VALERATE
[CAS]

591-68-4
[Synonyms]

BUTYL PENTANOATE
BUTYL VALERATE
BUTYL VALERIANATE
FEMA 2217
N-BUTYL VALERATE
n-butyl pentanoate
n-Butyl-n-valerate
Pentanoic acid, butyl ester
Pentanoicacid,butylester
pentanoicacidbutylester
Valeric acid, butyl ester
BUTYL VALERATE 98+%
BUTYL VALERATE, NATURAL
[EINECS(EC#)]

209-728-5
[Molecular Formula]

C9H18O2
[MDL Number]

MFCD00015258
[Molecular Weight]

158.24
[MOL File]

591-68-4.mol
Chemical PropertiesBack Directory
[Melting point ]

-92.8°C
[Boiling point ]

186-187 °C (lit.)
[density ]

0.868 g/mL at 25 °C(lit.)
[FEMA ]

2217
[refractive index ]

n20/D 1.412(lit.)
[Fp ]

152 °F
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

clear liquid
[color ]

Colorless to Almost colorless
[Odor]

at 10.00 % in dipropylene glycol. sweet fruity pineapple green raspberry tropical
[biological source]

synthetic
[Odor Type]

fruity
[Water Solubility ]

83.87mg/L(25 ºC)
[JECFA Number]

160
[Major Application]

flavors and fragrances
[InChI]

1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3
[InChIKey]

OKJADYKTJJGKDX-UHFFFAOYSA-N
[SMILES]

CCCCOC(=O)CCCC
[LogP]

3.32
[CAS DataBase Reference]

591-68-4(CAS DataBase Reference)
[EPA Substance Registry System]

Pentanoic acid, butyl ester (591-68-4)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S16:Keep away from sources of ignition-No smoking .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
[WGK Germany ]

3
[TSCA ]

TSCA listed
[HS Code ]

2915600000
[Storage Class]

10 - Combustible liquids
[Hazard Classifications]

Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
Raw materials And Preparation ProductsBack Directory
[Raw materials]

1-Butanol-->Valeric acid-->Cuprate(1-), dibutyl-, lithium (1:1)-->Pentanethioic acid, S-2-pyridinyl ester (9CI)-->3-N-BUTYL-2,4-PENTANEDIONE-->5-Nonanone-->γ-Valerolactone-->Levulinic acid-->carbon monoxide-->Butyric Acid-->Butyl acrylate-->1-Bromobutane-->Valeraldehyde-->1-Iodobutane
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

butyl valerate(591-68-4).msds
Hazard InformationBack Directory
[Chemical Properties]

Characteristic fruity (apple-raspberry) odor and corresponding sweet taste.
[Occurrence]

Reported found in fresh apple, bananas, blackberry, plum, whiskey, malt and Bourbon vanilla.
[Uses]

Butyl valerate USP reference standard, intended for use in specified quality tests and assays as specified in the USP compendia.
[Definition]

ChEBI: Butyl pentanoate is a fatty acid ester.
[Preparation]

By esterification of the acid with n-butyl alcohol in the presence of concentrated H2SO2 at the boil.
[Taste threshold values]

Taste characteristics at 10 ppm: sweet, pineapple, fruity, banana, ripe and tutti-frutti.
[Synthesis Reference(s)]

Tetrahedron, 49, p. 8169, 1993 DOI: 10.1016/S0040-4020(01)88036-4
Spectrum DetailBack Directory
[Spectrum Detail]

BUTYL VALERATE(591-68-4)1HNMR
BUTYL VALERATE(591-68-4)FT-IR
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

591-68-4(sigmaaldrich)
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