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Merck
CN

W289302

3-Phenylpropyl isobutyrate

≥98%, FG

Synonym(s):

3-Phenylpropyl 2-methylpropanoate, Hydrocinnamyl isobutyrate

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About This Item

Linear Formula:
(CH3)2CHCO2(CH2)3C6H5
CAS Number:
103-58-2
Molecular Weight:
206.28
FEMA Number:
2893
Council of Europe no.:
303
UNSPSC Code:
12164502
PubChem Substance ID:
24901380
Flavis number:
9.428
EC Number:
203-125-0
NACRES:
NA.21
MDL number:
MFCD00082227
Organoleptic:
balsam; fruity; sweet
Grade:
FG, Halal, Kosher
Biological source:
synthetic
Agency:
meets purity specifications of JECFA
Food allergen:
no known allergens

Key Documents

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SMILES string

CC(C)C(=O)OCCCc1ccccc1

InChI key

VBTAKMZSMFMLGT-UHFFFAOYSA-N

InChI

1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3

biological source

synthetic

grade

FG, Halal, Kosher

agency

meets purity specifications of JECFA

reg. compliance

EU Regulation 1334/2008 & 178/2002, FDA 21 CFR 172.515

assay

≥98%

refractive index

n20/D 1.486 (lit.)

bp

282 °C (lit.)

density

0.979 g/mL at 25 °C (lit.)

application(s)

flavors and fragrances

documentation

see Safety & Documentation for available documents

food allergen

no known allergens

organoleptic

balsam; fruity; sweet

Quality Level

300, 400

Related Categories

General description

3-Phenylpropyl isobutyrate belongs to the cinnamyl phenylpropyl group of fragrance materials. It is the key volatile constituent of Roman camomile essential oil.

Storage Class

10 - Combustible liquids

wgk

WGK 2

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
SHBT5934
SHBS6301
SHBR7750
SHBQ1106
STBJ7192

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Fragrance material review on 3-phenylpropyl isobutyrate.
Bhatia SP, et al.
Food And Chemical Toxicology, 49, S242-S245 (2011)
A toxicologic and dermatologic assessment of cinnamyl phenylpropyl materials when used as fragrance ingredients
Belsito D, et al.
Food And Chemical Toxicology, 49, S256-S267 (2011)
A toxicological and dermatological assessment of aryl alkyl alcohol simple acid ester derivatives when used as fragrance ingredients.
Belsito D, et al.
Food And Chemical Toxicology, 50(2), 2-2 (2012)
The Occurrence of 3-Phenylpropyl Isobutyrate in Roman Camomile Oil.
Bassols F & Thomas AF.
J. Essent. Oil Res., 3(5), 309-312 (1991)
The FEMA GRAS assessment of cinnamyl derivatives used as flavor ingredients.
Adams TB, et al.
Food And Chemical Toxicology, 42(2), 157-185 (2004)

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