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102-13-6

102-13-6 Structure

102-13-6 Structure
IdentificationMore
[Name]

Phenylacetic acid isobutyl ester
[CAS]

102-13-6
[Synonyms]

2-METHYLPROPYL PHENYLACETATE
ACETIC ACID, PHENYL:ISOBUTYL ESTER
EGLANTINE
FEMA 2210
ISOBUTYL ALPHA-TOLUATE
ISOBUTYL PHENYLACETATE
PHENYLACETIC ACID ISOBUTYL ESTER
2-methylpropylbenzeneacetate
Benzeneacetic acid, 2-methylpropyl ester
Benzeneaceticacid,2-methylpropylester
Iphaneine
isobutyl
Isobutyl phenylethanoate
Phenylacetic acid, 2-methylpropyl ester
phenylaceticacid2-methylpropylester
phenyl-aceticaciisobutylester
ISOBUTYL PHENYLACETATE 98+% FCC
Isobutyl α-toluate
α-toluic acid isobutyl ester
ISOBUTYL PHENYL ACETATE, NATURAL
[EINECS(EC#)]

203-007-9
[Molecular Formula]

C12H16O2
[MDL Number]

MFCD00026482
[Molecular Weight]

192.25
[MOL File]

102-13-6.mol
Chemical PropertiesBack Directory
[Appearance]

Colorless liquid; honeylike odor.Soluble in most fixed oils; insoluble in glycerol, mineral oil, and propyene glycol. Combustible.
[Boiling point ]

253 °C(lit.)
[density ]

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

2-3.4Pa at 20-25℃
[FEMA ]

2210
[refractive index ]

n20/D 1.487(lit.)
[Fp ]

>230 °F
[form ]

Liquid
[color ]

Colorless to Light yellow
[Specific Gravity]

0.985~0.991 (20/4℃)
[Odor]

at 100.00 %. sweet floral honey chocolate amber
[biological source]

synthetic
[Odor Type]

chocolate
[JECFA Number]

1013
[Major Application]

flavors and fragrances
[Cosmetics Ingredients Functions]

PERFUMING
[InChI]

1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
[InChIKey]

RJASFPFZACBKBE-UHFFFAOYSA-N
[SMILES]

CC(C)COC(=O)Cc1ccccc1
[LogP]

3.5 at 35℃ and pH7
[Uses]

Flavoring agent, perfumes.
[CAS DataBase Reference]

102-13-6(CAS DataBase Reference)
[NIST Chemistry Reference]

Iso-butyl-phenyl-acetate(102-13-6)
[EPA Substance Registry System]

102-13-6(EPA Substance)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P305+P351+P338
[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:Wear suitable protective clothing .
[WGK Germany ]

2
[RTECS ]

CY1681950
[TSCA ]

Yes
[REACH Registrations]

Active
[HS Code ]

29163990
[Storage Class]

10 - Combustible liquids
[Toxicity]

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

2-Methyl-1-propanol-->Phenylacetic acid-->alpha-isobutoxytoluene-->Octyl phenylacetate-->4,6-Dimethyl-2-mercaptopyrimidine-->Butyl phenylacetate-->Phenylacetyl chloride-->Methyl phenylacetate-->carbon monoxide-->Benzyl bromide-->Toluene-->Benzeneacetonitrile
Hazard InformationBack Directory
[Description]

Isobutyl phenylacetate has a sweet, musk-like fragrance and a sweet, honey-like flavor. Prepared via esterification of phenylacetic acid with isobutyl alcohol.
[Chemical Properties]

Colorless liquid; honeylike odor.Soluble in most fixed oils; insoluble in glycerol, mineral oil, and propyene glycol. Combustible.
[Chemical Properties]

Isobutyl phenylacetate has a sweet, musk-like fragrance and a sweet, honey-like flavor
[Occurrence]

Reported found in cocoa
[Definition]

ChEBI: 2-Methylpropyl phenylacetate is a member of benzenes.
[Preparation]

By esterification of phenylacetic acid with isobutyl alcohol.
[Taste threshold values]

Taste characteristics at 4 ppm: sweet, cocoa, fruity, honey and waxy with a spicy nuance
[Biochem/physiol Actions]

Taste at 5 ppm
Spectrum DetailBack Directory
[Spectrum Detail]

Phenylacetic acid isobutyl ester(102-13-6)MS
Phenylacetic acid isobutyl ester(102-13-6)1HNMR
Phenylacetic acid isobutyl ester(102-13-6)13CNMR
Phenylacetic acid isobutyl ester(102-13-6)IR1
Phenylacetic acid isobutyl ester(102-13-6)Raman
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

Isobutyl phenylacetate, 98%(102-13-6)
[Sigma Aldrich]

102-13-6(sigmaaldrich)
[TCI AMERICA]

Isobutyl Phenylacetate,>99.0%(GC)(102-13-6)
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