3-phenyl propyl formate 104-64-3

3-phenyl propyl formate

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IUPAC name :

3-phenylpropyl formate

InChI :

InChI=1/C10H12O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2

InChIKey :

AMHRXSOVSAQOKL-UHFFFAOYAS

SMILES :

C1=CC=C(C=C1)CCCOC=O

cas number :	104-64-3
(EINECS) number :	203-222-8
beilstein number :	2501915
fema number :	2895
coe number :	351
jecfa number :	637
fl. number :	09.084
molar refractivity :	46.99 ± 0.3 cm3
parachor :	391.9 ± 4.0 cm3
index of refraction :	1.503 ± 0.02
surface tension :	36.9 ± 3.0 dyne/cm
density :	1.033 ± 0.06 g/cm3
polarizability :	18.63 ± 0.5 10-24cm3
XlogP :	2.20
molecular weight :	164.2010800 (IUPAC)
formula :	C10 H12 O2
BioActivity Analysis :	72009
NMR Predictor :	Predict

export tariff code :

2915.13.0000

fda reg :

172.515

Suppliers :

Cargill :

3-PHENYL PROPYL FORMATE
natural, Kosher
Odor: Sweet, Floral, Honey, Cinnamon

Penta :

3-phenyl propyl formate

organoleptics :

odor type :

floral

odor strength :

medium

odor description:
at 100.00 %.

sweet floral honey hyacinth cinnamon

properties :

appearence :

colorless clear liquid

assay :

97.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.01200 to 1.01900 @ 25.00 °C.

pounds per gallon - calc. :

8.421 to 8.479

refractive index :

1.49400 to 1.49900 @ 20.00 °C.

boiling point :

238.00 °C. @ 760.00 mm Hg

acid value :

1.00 max. KOH/g

flash point :

214.00 °F. TCC ( 101.11 °C. )

logP (o/w) :

2.39

safety :

most important hazard(s) :

Xi - Irritant

R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.

Human experience :

8 % solution: no irritation or sensitization.

Oral Toxicity(LD50) :

Oral-Rat 4090.00 mg/kg
(Levenstein, 1975e)

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Category :

flavor and fragrance agents

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

ND (μg/capita/day)

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

0.80 (μg/capita/day)

Structure Class :

recommendation for 3-phenyl propyl formate fragrance usage levels up to :

3.0000 % in the fragrance concentrate.

recommendation for 3-phenyl propyl formate flavor usage levels up to :

5.0000 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

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WGK Germany :

3-phenylpropyl formate

(EINECS) number :

203-222-8

chemidplus :

000104643

EPA Substance Registry Services :

104-64-3

references :

3-phenylpropyl formate

fl. number :

09.084

jecfa number :

637

pubchem :

197233

Cosmetics :

Cosmetic uses :

perfuming agents

other :

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

FDA Everything Added to Food in the United States (EAFUS)

View

synonyms :
	benzene propanol formate
	hydrocinnamyl formate
	hydrocinnamyl methanoate
	phenyl propyl formate
3-	phenyl propyl formate
beta-	phenyl propyl formate
3-	phenyl propyl methanoate
3-	phenyl-1-propyl formate
3-	phenylpropyl formate
Similar Products: note
	allyl formate
	amyl formate
iso	amyl formate
para-	anisyl formate
	benzyl formate
	bornyl formate
iso	bornyl formate
	butyl formate
iso	butyl formate
sec-	butyl formate
	carvyl formate
	cedryl formate
	cinnamyl formate
	citronellyl formate
para-	cresyl formate
	cyclododecyl formate
	cyclohexyl formate
2-	decalinyl formate
	decyl formate
	dimethyl benzyl carbinyl formate
	ethyl formate
	eugenyl formate
iso	eugenyl formate
	furfuryl formate
S-	furfuryl thioformate
	geranyl formate
	heptyl formate
(E)-2-	hexen-1-yl formate
(E)-3-	hexen-1-yl formate
3-	hexen-1-yl formate
(Z)-3-	hexen-1-yl formate
	hexyl formate
	linalyl formate
	menthadienyl formate
	menthyl formate
laevo-	menthyl formate
2-	methyl butyl formate
	methyl formate
	myrtenyl formate
	neryl formate
	nonisyl formate
	nonyl formate
	nopyl formate
	octyl formate
3-	octyl formate
	phenethyl formate
2-	phenoxyethyl formate
	prenyl formate
	propyl formate
iso	propyl formate
iso	pulegyl formate
	rhodinyl formate
	styralyl formate
	sulfuryl formate
	terpinyl formate
soluble in :
	alcohol
insoluble in :
	water
potential blenders : note
	acetaldehyde ethyl phenethyl acetal	FL/FR
1-	acetyl cyclohexyl acetate	FL
para-	anisyl alcohol	FL/FR
	benzyl methyl ether	FL/FR
	cocoa butenal	FL/FR
	cocoa pentenal	FL/FR
	decyl formate	FR
	dimethyl salicylate	FL/FR
	ethyl hydrocinnamate	FL/FR
	ethyl phenyl acetate	FL/FR
iso	eugenyl phenyl acetate	FL/FR
	hexanal diethyl acetal	FL/FR
	honeysuckle absolute	FR
	hyacinth absolute	FL/FR
	hyacinth acetal	FL/FR
	hyacinth ether	FR
	kewda absolute
	kewda oil
	methyl phenyl acetate	FL/FR
4-	methyl-4-phenyl pentanone	FR
	muguet undecadienal	FR
	phenethyl benzoate	FL/FR
	phenethyl hexanoate	FL/FR
	phenethyl oxyacetaldehyde	FR
	phenyl acetaldehyde / methyl anthranilate schiff's base	FR
	phenyl acetic acid	FL/FR
2-	phenyl propyl acetate	FL/FR
(R)-2-	phenyl propyl alcohol	FL/FR
	propyl phenyl acetate	FL/FR
iso	propyl phenyl acetate	FL/FR
	reseda acetal	FR
	rhodinyl phenyl acetate	FL/FR
	santalyl phenyl acetate	FL/FR
	strawberry glycidate 1	FL/FR
	strawberry glycidate 2	FL/FR
	tea acetate	FR
potential uses :
	cinnamon
	geranium
	hyacinth jacinthe
	narcissus narcisse
natural occurrence in : note
	found in nature

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