cinnamyl benzoate

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IUPAC name :

3-phenylprop-2-enyl benzoate

InChI :

InChI=1/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2

InChIKey :

UARVBDPGNUHYQT-UHFFFAOYAF

SMILES :

C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2

cas number :	5320-75-2
(EINECS) number :	226-180-2
coe number :	743
jecfa number :	760
fl. number :	09.780
molar refractivity :	73.48 ± 0.3 cm3
parachor :	550.4 ± 4.0 cm3
index of refraction :	1.607 ± 0.02
surface tension :	44.8 ± 3.0 dyne/cm
density :	1.120 ± 0.06 g/cm3
polarizability :	29.13 ± 0.5 10-24cm3
XlogP :	4.30
molecular weight :	238.2811600
formula :	C16 H14 O2
BioActivity Analysis :	136172
NMR Predictor :	Predict

IUPAC name :

[(E)-3-phenylprop-2-enyl] benzoate

InChI :

InChI=1/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2/b10-7+

InChIKey :

UARVBDPGNUHYQT-JXMROGBWBU

SMILES :

C1=CC=C(C=C1)\C=C\COC(=O)C2=CC=CC=C2

cas number :	5320-75-2 (E)
beilstein number :	2109179
molar refractivity :	73.48 ± 0.3 cm3
parachor :	550.4 ± 4.0 cm3
index of refraction :	1.607 ± 0.02
surface tension :	44.8 ± 3.0 dyne/cm
density :	1.120 ± 0.06 g/cm3
polarizability :	29.13 ± 0.5 10-24cm3
XlogP :	4.30
molecular weight :	238.2811600
formula :	C16 H14 O2
NMR Predictor :	Predict

IUPAC name :

[(Z)-3-phenylprop-2-enyl] benzoate

InChI :

InChI=1/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2/b10-7-

InChIKey :

UARVBDPGNUHYQT-YFHOEESVBJ

SMILES :

C1=CC=C(C=C1)\C=C/COC(=O)C2=CC=CC=C2

cas number :	5320-75-2 (Z)
molar refractivity :	73.48 ± 0.3 cm3
parachor :	550.4 ± 4.0 cm3
index of refraction :	1.607 ± 0.02
surface tension :	44.8 ± 3.0 dyne/cm
density :	1.120 ± 0.06 g/cm3
polarizability :	29.13 ± 0.5 10-24cm3
XlogP :	4.30
molecular weight :	238.2811600
formula :	C16 H14 O2
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

172.515

Suppliers :

Fleurchem :

cinnamyl benzoate
natural

organoleptics :

odor type :

balsamic

odor strength :

medium

odor description :
at 100.00 %.

balsam spicy buttery fruity

properties :

appearence :

white crystalline powder

assay :

98.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.04000 @ 20.00 °C.

melting point :

31.00 to 33.00 °C. @ 760.00 mm Hg

boiling point :

209.00 °C. @ 13.00 mm Hg

boiling point :

335.00 °C. @ 760.00 mm Hg

acid value :

1.00 max. KOH/g

flash point :

348.00 °F. TCC ( 175.56 °C. )

logP (o/w) :

4.56

safety :

Human experience :

5 % solution: no irritation or sensitization.

Oral Toxicity(LD50) :

Oral-Rat 4.00 gm/kg

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

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

ND (μg/capita/day)

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

1.00 (μg/capita/day)

limits in the finished product for - "leave on the skin contact" :

0.5000 % Recommendation.

limits in the finished product for - "wash off the skin contact" :

0.5000 % Recommendation.

limits in the finished product for - "no skin contact" :

6.0000 % Recommendation.

recommendation for cinnamyl benzoate usage levels up to :

3.0000 % in the fragrance concentrate.

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

3-phenylprop-2-enyl benzoate

(EINECS) number :

226-180-2

chemidplus :

5320-75-2

EPA Substance Registry Services :

5320-75-2

dtp/nci :

245146

[(E)-3-phenylprop-2-enyl] benzoate

[(Z)-3-phenylprop-2-enyl] benzoate

references :

3-phenylprop-2-enyl benzoate

fl. number :

09.780

jecfa number :

760

NIST Chemistry WebBook :

5320752

pubchem :

136172

[(E)-3-phenylprop-2-enyl] benzoate

pubchem :

204042

[(Z)-3-phenylprop-2-enyl] benzoate

pubchem :

39290583

Cosmetics :

Cosmetic uses :

perfuming agents

other :

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
	benzoic acid cinnamyl ester
	cinnamyl alcohol benzoate
3-	phenyl allyl benzoate
3-	phenyl-2-propen-1-ol benzoate
3-	phenyl-2-propen-1-yl benzoate
3-	phenylprop-2-enyl benzoate
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
	acetyl isobutyryl
alpha-	amyl cinnamyl acetate
alpha-	amyl cinnamyl alcohol
	bay leaf oil terpeneless
	benzoin absolute sumatra
	benzoin resinoid sumatra
	benzyl acetone
	benzyl isoeugenol
	benzyl lactate
alpha-	bisabolene
	butyl benzoate
iso	butyl cinnamate
	butyric acid
	cinnamyl acetate
	cinnamyl alcohol
	cinnamyl anthranilate
	cinnamyl butyrate
	cinnamyl cinnamate
	cinnamyl formate
	cinnamyl hexanoate
	cinnamyl isobutyrate
	cinnamyl isovalerate
	cinnamyl phenyl acetate
	cinnamyl propionate
	cinnamyl salicylate
	cinnamyl tiglate
	cinnamyl valerate
	copaiba balsam oil
alpha,alpha-	dimethyl anisyl acetone
	ethyl cinnamate
	ethyl lactate
	ethyl salicylate
	frankincense absolute
	furfural acetone
	galangal root oleoresin
(Z)-3-	hexen-1-yl cinnamate
	hexyl cinnamate
	linalyl cinnamate
	mace oil CO2 extract
3-	methyl butyl 2-furyl butyrate
	methyl furfuracrylate
	myrcene
	myrrh resinoid
	nutmeg absolute
	nutmeg extract CO2 west indian
	octyl benzoate
	octyl cinnamate
	opoponax oil
	opoponax resinoid
	peru balsam oil
	peru balsam resinoid
2-	phenoxyethyl formate
3-	phenyl propyl isobutyrate
	phenyl salicylate
	poplar bud oleoresin
	prenyl benzoate
	prenyl isobutyrate
	propyl 2-furan acrylate
	santalyl butyrate
	spicy acetoacetate
	terpinyl butyrate
	tetrahydrofurfuryl cinnamate
	tolu balsam oil
	tonka undecanone
	woody octene
(odor and/or flavor) used in :
	balsam
	fixer
	jasmin
	oriental
	rose
	sandalwood
natural occurrence in :
	benzoin siam
data page	champaca concrete @ 0.05%

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