3-Methylbutyl 3-methylbutanoate

3-Methylbutyl 3-methylbutanoate Basic information

Product Name:	3-Methylbutyl 3-methylbutanoate
Synonyms:	(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
CAS:	659-70-1
MF:	C10H20O2
MW:	172.26
EINECS:	211-536-1
Product Categories:	Alphabetical Listings;Certified Natural ProductsFlavors and Fragrances;Flavors and Fragrances;I-L
Mol File:	659-70-1.mol

3-Methylbutyl 3-methylbutanoate Chemical Properties

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 \| ISOAMYL ISOVALERATE
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℃
Merck	14,5121
JECFA Number	50
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	3-Methylbutyl isovalerate (659-70-1)

Safety Information

Hazard Codes	Xi
Risk Statements	36/37/38
Safety Statements	26-36/37/39
WGK Germany	2
RTECS	NY1508000
HS Code	2915 60 90
Toxicity	LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg

MSDS Information

Provider	Language
SigmaAldrich	English

3-Methylbutyl 3-methylbutanoate Usage And Synthesis

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

3-Methylbutyl 3-methylbutanoate Preparation Products And Raw materials

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

RORIDIN A ISOVALERIC ANHYDRIDE 22(S),23(S)-HOMOBRASSINOLIDE 4-(4-CHLOROPHENYL)-7,7-DIMETHYL-4,6,7,8-TETRAHYDRO-2H-CHROMENE-2,5(3H)-DIONE 7,7-DIMETHYL-4-PHENYL-4,6,7,8-TETRAHYDRO-2H-CHROMENE-2,5(3H)-DIONE QUASSIN Bornyl isovalerate 3,4-EPOXY-6-METHYLCYCLOHEXYLMETHYL-3,4-EPOXY-6-METHYLCYCLOHEXANECARBOXYLATE 1,14-DIMETHYL-4,10-DIOXATETRACYCLO[5.5.2.0(2,6).0(8,12)]TETRADEC-13-ENE-3,5,9,11-TETRAONE RHODINYL ISOVALERATE 4-(4-METHOXYPHENYL)-7,7-DIMETHYL-4,6,7,8-TETRAHYDRO-2H-CHROMENE-2,5(3H)-DIONE Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid dianhydride MUCONOMYCIN A PICROTOXIN PICROTOXININ 3-Methylbutyl 3-methylbutanoate Menthyl isovalerate HT-2 TOXIN

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3-Methylbutyl 3-methylbutanoate

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