3-phenyl propionic acid 501-52-0

3-phenyl propionic acid

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IUPAC name :

3-phenylpropanoic acid

InChI :

InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

InChIKey :

XMIIGOLPHOKFCH-UHFFFAOYAR

SMILES :

C1=CC=C(C=C1)CCC(=O)O

cas number :	501-52-0
(EINECS) number :	207-924-5
beilstein number :	0907515
fema number :	2889
coe number :	32
jecfa number :	646
fl. number :	08.032
molar refractivity :	41.99 ± 0.3 cm3
parachor :	345.4 ± 4.0 cm3
index of refraction :	1.542 ± 0.02
surface tension :	44.9 ± 3.0 dyne/cm
density :	1.125 ± 0.06 g/cm3
polarizability :	16.64 ± 0.5 10-24cm3
XlogP :	1.60
molecular weight :	150.1745000
formula :	C9 H10 O2
BioActivity Analysis :	74788
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

172.515

Suppliers :

Cargill - Alfrebro :

DIHYDROCINNAMIC ACID
natural, Kosher

Inoue :

3-PHENYLPROPIONIC ACID

Penta :

3-phenyl propionic acid

Penta :

3-phenylpropionic acid
crystalline powder

Sigma-Aldrich-SAFC :

3-Phenylpropionic acid
≥99%, Kosher
Odor: rose; sweet

organoleptics :

odor type :

floral

odor strength :

medium ,
recommend smelling in a 1.00 % solution or less

odor description :
at 1.00 % in dipropylene glycol.

sweet rose

properties :

appearence :

white crystals

assay :

99.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.07100 @ 25.00 °C.

melting point :

47.00 to 50.00 °C. @ 760.00 mm Hg

boiling point :

280.00 °C. @ 760.00 mm Hg

boiling point :

169.00 to 170.00 °C. @ 28.00 mm Hg

flash point :

> 230.00 °F. TCC ( > 110.00 °C. )

logP (o/w) :

1.84

safety :

most important hazard(s) :

None - None found.

S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.

Oral Toxicity(LD50) :

Oral-Mouse >1600.00 mg/kg
(Schafer & Bowles, 1985)

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Maximised Survey-derived Daily Intakes (MSDI-EU) :

20.00 (μg/capita/day)

recommendation for 3-phenyl propionic acid usage levels up to :

0.5000 % in the fragrance concentrate.

recommendation for 3-phenyl propionic acid usage levels up to :

20.0000 ppm in the flavor.

safety references :

European Food Safety Athority(efsa) :

Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

EPI System :

view

Chemical Carcinogenesis Research Information System :

Cancer Citations :

Toxicology Citations :

Env. Mutagen Info. Center :

NLM Developmental and Reproductive Toxicity :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WGK Germany :

3-phenylpropanoic acid

(EINECS) number :

207-924-5

RTECS :

DA8600000 for 501-52-0

chemidplus :

000501520

EPA Substance Registry Services :

501-52-0

dtp/nci :

9272

references :

3-phenylpropanoic acid

fl. number :

08.032

jecfa number :

646

NIST Chemistry WebBook :

1170390604

pubchem :

153669

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
	benzene propanoic acid
	benzene propionic acid
	benzyl acetic acid
	dihydrocinnamic acid
	hydrocinnamic acid
beta-	phenyl propionic acid
3-	phenylpropanoic acid
soluble in :
	alcohol
	water, 5900 mg/L @ 20C
insoluble in :
	water
(odor and/or flavor) used in :
	anise
	balsam
	bergamot
	camphor
	cardamom
	citrus
	floral
	labdanum
	lemon
	lime
	myrrh
	oriental
	pepper
	pine needle
	sandalwood
	vanilla
natural occurrence in :
data page	cistus oil @ 6.5%
	labdanum
	raspberry

information only - not sold by The Good Scents Company.

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