ChemicalBook--->CAS DataBase List--->5461-06-3

5461-06-3

5461-06-3 Structure

5461-06-3 Structure
IdentificationBack Directory
[Name]

N-CAPRYLIC ACID ISOBUTYL ESTER
[CAS]

5461-06-3
[Synonyms]

Bitter isobutyl
ISOBUTYL CAPRYLATE
ISOBUTYL OCTANOATE
ISOBUTYL N-OCTANOATE
Isobutyln-Octanoate>
2-methylpropyl octanoate
Isobutyl n-Octanoate
ISOBUTYL CAPRYLATE, NATURAL
Caprylic acid isobutyl ester
Octanoic acid, isobutyl ester
N-OCTANOIC ACID ISOBUTYL ESTER
N-CAPRYLIC ACID ISOBUTYL ESTER
Octanoicacid,2-methylpropylester
Octanoic acid, 2-methylpropyl ester
N-CAPRYLIC ACID ISOBUTYL ESTER USP/EP/BP
[EINECS(EC#)]

226-744-8
[Molecular Formula]

C12H24O2
[MDL Number]

MFCD00059444
[MOL File]

5461-06-3.mol
[Molecular Weight]

200.32
Chemical PropertiesBack Directory
[Boiling point ]

231.9±8.0 °C(Predicted)
[density ]

0.86
[refractive index ]

1.4210 to 1.4240
[Fp ]

108 °C
[solubility ]

Insoluble in water, poorly soluble in Propylene glycol, soluble in alcohol and oils.
[form ]

clear liquid
[color ]

Colorless to Light yellow
[Odor]

at 100.00 %. fruity green oily floral
[Odor Type]

fruity
[LogP]

4.705 (est)
[EPA Substance Registry System]

Isobutyl octanoate (5461-06-3)
Safety DataBack Directory
[HS Code ]

2915.90.5050
Hazard InformationBack Directory
[Uses]

Mild-herbaceous-woody, but overall fruity-oily odor with a faint, winey undertone. Occasionally used in perfumes as a modifying fruity topnote in Oriental bases or as a new type fruit y note in novelty fragrances. Used in flavor compositions for Apricot, Cognac, Grape imitation flavors, etc.
[Definition]

ChEBI: Isobutyl octanoate is a fatty acid ester.
[Synthesis]

Isobutyl n-Octanoate is produced by direct esterification of iso-Butanol with n-octanoic acid.
Spectrum DetailBack Directory
[Spectrum Detail]

N-CAPRYLIC ACID ISOBUTYL ESTER(5461-06-3)MS
N-CAPRYLIC ACID ISOBUTYL ESTER(5461-06-3)1HNMR
N-CAPRYLIC ACID ISOBUTYL ESTER(5461-06-3)13CNMR
N-CAPRYLIC ACID ISOBUTYL ESTER(5461-06-3)IR1
N-CAPRYLIC ACID ISOBUTYL ESTER(5461-06-3)IR2
N-CAPRYLIC ACID ISOBUTYL ESTER(5461-06-3)Raman
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