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659-70-1

659-70-1 Structure

659-70-1 Structure
IdentificationMore
[Name]

3-Methylbutyl 3-methylbutanoate
[CAS]

659-70-1
[Synonyms]

2(3)-METHYL BUTANOIC-1-ACID:2(3)-METHYL BUTYL-1-ESTER
3-Methylbutyl 3-methylbutanoate
3-METHYLBUTYL 3-METHYLBUTYRATE
3-METHYLBUTYL ISOVALERATE
AMYL VALERATE
FEMA 2085
ISOAMYL ISOPENTANOATE
ISOAMYL ISOVALERATE
ISOPENTYL ISOPENTANOATE
ISOPENTYL ISOVALERATE
ISOVALERIC ACID ISOAMYL ESTER
(3-methyl-1-butyl)3-methylbutanoate
3-methyl-butanoicaci3-methylbutylester
3-methyl-butanoicacid3-methyl-butylester
3-methylbutanoicacid3-methylbutylester
Apple oil
Appleoil
Butanoicacid,3-methyl-,3-methylbutylester
Isoamyl valerianate
iso-Amylvalerianate
[EINECS(EC#)]

201-730-4
[Molecular Formula]

C10H20O2
[MDL Number]

MFCD00048369
[Molecular Weight]

172.26
[MOL File]

659-70-1.mol
Chemical PropertiesBack Directory
[Melting point ]

-58.15°C
[Boiling point ]

192-193 °C (lit.)
[density ]

0.854 g/mL at 25 °C(lit.)
[vapor pressure ]

0.8 hPa (20 °C)
[FEMA ]

2085
[refractive index ]

n20/D 1.412(lit.)
[Fp ]

152 °F
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

0.016g/l
[form ]

clear liquid
[color ]

Colorless to Almost colorless
[Odor]

at 100.00 %. sweet fruity green ripe apple jammy tropical
[Odor Type]

fruity
[Water Solubility ]

48.1mg/L at 20℃
[JECFA Number]

50
[Merck ]

5121
[LogP]

3.8 at 35℃
[CAS DataBase Reference]

659-70-1(CAS DataBase Reference)
[NIST Chemistry Reference]

Butanoic acid, 3-methyl-, 3-methylbutyl ester(659-70-1)
[EPA Substance Registry System]

659-70-1(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

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

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
[WGK Germany ]

2
[RTECS ]

NY1508000
[HS Code ]

29156000
[Toxicity]

LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
Raw materials And Preparation ProductsBack Directory
[Raw materials]

FUMING SULFURIC ACID-->Calcium chloride-->Potassium dichromate-->3-Methyl-1-butanol-->(2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline-->FUSEL OIL-->Isovaleraldehyde-->URANIUM
[Preparation Products]

1-Bromo-3-methylbutane-->Isopentyl ether-->Methyl isovalerate
Hazard InformationBack Directory
[Description]

Isoamyl isovalerate has a characteristic fruity odor and a sweet apple-like flavor. May be prepared by passing vapors of isoamyl alcohol and isovaleric aldehyde over a copper uranium based catalyst at 240 - 280°C in the presence of hydrogen.
[Chemical Properties]

Isoamyl isovalerate has a fruity, sweet, apple, apricot, mango-characteristic fruity odor and sweet-apple-like flavor.
[Occurrence]

Reported found in the ether oil from leaves of Eucalyptus microcorys, angelica root oil and mastic gum leaf and fruit oils. Also reported in wine, oil of hop, olive oil, banana, tomato, peppermint and spearmint oil, beer, rum, whiskies, cider, sherry, plum, quince, cherimoya and lamb’s lettuce.
[Uses]

As apple essence for flavoring liqueurs and candy.
[Uses]

Isopentyl 3-Methylbutanoate is used in method for preparing essence compound of olfactory recognition book suitable for olfactory sense of Chines.
[Definition]

ChEBI: Isoamyl isovalerate is a fatty acid ester.
[Preparation]

By passing vapors of isoamyl alcohol and isovaleric aldehyde over a copper–uranium-based catalyst at 240 to 280°C in the presence of hydrogen
[Aroma threshold values]

Detection: 20 ppb; aroma characteristics at 1.0% in ethanol: sweet, fruity, green apple and estry.
[Taste threshold values]

Taste characteristics at 15 ppm: green, fruity, estry, apple, pineapple and tutti-frutti
[Synthesis Reference(s)]

The Journal of Organic Chemistry, 52, p. 4319, 1987 DOI: 10.1021/jo00228a032
[General Description]

Isoamyl isovalerate is an apple flavor volatile compound mainly found in apple and banana. It is used as a flavoring agent in chewing gums, candies and baked goods.
[Biochem/physiol Actions]

Taste at 1.0 ppm
Spectrum DetailBack Directory
[Spectrum Detail]

3-Methylbutyl 3-methylbutanoate(659-70-1)MS
3-Methylbutyl 3-methylbutanoate(659-70-1)1HNMR
3-Methylbutyl 3-methylbutanoate(659-70-1)13CNMR
3-Methylbutyl 3-methylbutanoate(659-70-1)IR1
3-Methylbutyl 3-methylbutanoate(659-70-1)Raman
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

659-70-1(sigmaaldrich)
[TCI AMERICA]

Isoamyl Isovalerate,>98.0%(GC)(659-70-1)
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