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Safety Information

W289302

Sigma-Aldrich

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
EC Number:
203-125-0
Council of Europe no.:
303
MDL number:
MFCD00082227
UNSPSC Code:
12164502
PubChem Substance ID:
24901380
Flavis number:
9.428
NACRES:
NA.21

biological source

synthetic

Quality Level

400

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

SMILES string

CC(C)C(=O)OCCCc1ccccc1

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

InChI key

VBTAKMZSMFMLGT-UHFFFAOYSA-N

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 Code

10 - Combustible liquids

WGK

WGK 2

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Group 4: Flammable liquids
Type 3 petroleums
Hazardous rank III
Water insoluble liquid

JAN Code

W289302-BULK-K:
W289302-10KG-K:4548173974057
W289302-25KG-K:4548173974071
W289302-1KG-K:4548173974064
W289302-1KG:
W289302-10KG:
W289302-25KG:
W289302-SAMPLE:
W289302-SAMPLE-K:
W289302-VAR-K:
W289302-BULK:

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Certificates of Analysis (COA)

Lot/Batch Number
STBJ7192
STBJ2431
STBH5688
STBH2483
STBG8438

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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)
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)
The Occurrence of 3-Phenylpropyl Isobutyrate in Roman Camomile Oil.
Bassols F & Thomas AF.
J. Essent. Oil Res., 3(5), 309-312 (1991)
Fragrance material review on 3-phenylpropyl isobutyrate.
Bhatia SP, et al.
Food And Chemical Toxicology, 49, S242-S245 (2011)
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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