ChemicalBook--->CAS DataBase List--->111-79-5

111-79-5

111-79-5 Structure

111-79-5 Structure
IdentificationMore
[Name]

Methyl trans-2-nonenoate
[CAS]

111-79-5
[Synonyms]

2-NONENOIC ACID METHYL ESTER
BEAUVERTATE
FEMA 2725
METHYL-2-NONENATE
METHYL 2-NONENOATE
METHYL NON-2-ENOATE
METHYL NONYLENATE
METHYL NONYLENOATE
NEOFOLIONE
RARECHEM AL BF 0154
Methyl (2E)-2-nonenoate
methylnon-2
non-2-enoicacidmethylester
METHYL TRANS-2-NONENOATE 97+%
Methyl 2-nonylenate
AI3-02449
Methylnon-2-enoat
Methyl trans-2-nonenoate
METHYL-2-NONENOATE, 1-PEAK
METHYL-2-NONENOATE, 2-PEAK
[EINECS(EC#)]

203-908-7
[Molecular Formula]

C10H18O2
[MDL Number]

MFCD00027316
[Molecular Weight]

170.25
[MOL File]

111-79-5.mol
Chemical PropertiesBack Directory
[Appearance]

Colorless to slightly yellow liquid;strong violet-leaf odor. Stable; soluble in alco-hol. Combustible.
[Melting point ]

-89.9°C (estimate)
[Boiling point ]

115 °C21 mm Hg(lit.)
[density ]

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

13.33hPa at 95.84℃
[FEMA ]

2725
[refractive index ]

n20/D 1.444(lit.)
[Fp ]

196 °F
[storage temp. ]

Sealed in dry,Room Temperature
[Odor]

at 100.00 %. sweet green waxy violet pear fruity melon vegetable
[Odor Type]

green
[Water Solubility ]

52.1mg/L at 25℃
[JECFA Number]

1813
[LogP]

3.6 at 25℃
[Uses]

Perfumes.
[CAS DataBase Reference]

111-79-5(CAS DataBase Reference)
[NIST Chemistry Reference]

2-Nonenoic acid, methyl ester(111-79-5)
[EPA Substance Registry System]

111-79-5(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xi,N
[Risk Statements ]

R36/38:Irritating to eyes and skin .
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
[RIDADR ]

UN 3082 9/PG 3
[WGK Germany ]

2
[RTECS ]

RA9470000
[Toxicity]

Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975)
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Methanol-->Triethylamine-->Malonic acid-->Heptaldehyde-->METHYL NONANOATE
Hazard InformationBack Directory
[Description]

Methyl 2-nonenoate has a characteristic violet-like odor. May be obtained in quantitative yields by treating methyl P-chlorocaproate with sodium acetate, or by dehydrogenating the corresponding saturated ester.
[Chemical Properties]

Methyl 2-Nonenoate is a colorless to pale yellow liquid with a green, floral note. It imparts freshness to floral fragrance compositions and is recommended as a substitute for methyl 2-octynoate.The synthesis consists of a condensation of heptanal withmalonic acid, decarboxylation, and subsequent esterification with methanol.
[Physical properties]

Methyl trans-2-nonenoate is colorless to slightly yellow liquid;strong violet-leaf odor.  Stable; soluble in alco-hol. Combustible.
[Occurrence]

Methyl trans-2-nonenoate has apparently not been reported to occur in nature.
[Definition]

ChEBI:Methyl 2-nonenoate is a fatty acid ester.
[Preparation]

Obtained in quantitative yields by treating methyl β-chlorocaproate with sodium acetate, or by dehydrogenating the corresponding saturated ester.
[Taste threshold values]

Taste characteristics at 5 ppm: green, waxy, oily, fruity, watermelon rind, pear- and apple-like.
[Synthesis Reference(s)]

The Journal of Organic Chemistry, 54, p. 1831, 1989 DOI: 10.1021/jo00269a017
Synthetic Communications, 24, p. 2069, 1994 DOI: 10.1080/00397919408010217
Tetrahedron Letters, 30, p. 6555, 1989 DOI: 10.1016/S0040-4039(01)89020-1
[Flammability and Explosibility]

Notclassified
[Trade name]

Neofolione (Givaudan).
[Metabolism]

2-Nonenoic acid produced by the hydrolysis of methyl nonylenate will presumably pass through the normal pathways of fatty acid metabolism (Lehninger, 1970)
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

111-79-5(sigmaaldrich)
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111-79-5 143-62-4 7367-88-6 124-11-8