isopropyl cinnamate

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IUPAC name :

propan-2-yl 3-phenylprop-2-enoate

InChI :

InChI=1/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3

InChIKey :

RGACABDFLVLVCT-UHFFFAOYAC

SMILES :

CC(C)OC(=O)C=CC1=CC=CC=C1

cas number :	7780-06-5
(EINECS) number :	231-949-0
beilstein number :	1908938
fema number :	2939
coe number :	325
jecfa number :	661
fl. number :	09.732
molar refractivity :	57.77 ± 0.3 cm3
parachor :	451.7 ± 4.0 cm3
index of refraction :	1.541 ± 0.02
surface tension :	36.4 ± 3.0 dyne/cm
density :	1.035 ± 0.06 g/cm3
polarizability :	22.90 ± 0.5 10-24cm3
XlogP :	3.10
molecular weight :	190.2383600
formula :	C12 H14 O2
NMR Predictor :	Predict

IUPAC name :

propan-2-yl (E)-3-phenylprop-2-enoate

InChI :

InChI=1/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+

InChIKey :

RGACABDFLVLVCT-CMDGGOBGBH

SMILES :

CC(C)OC(=O)\C=C\C1=CC=CC=C1

cas number :	7780-06-5 (E)
molar refractivity :	57.77 ± 0.3 cm3
parachor :	451.7 ± 4.0 cm3
index of refraction :	1.541 ± 0.02
surface tension :	36.4 ± 3.0 dyne/cm
density :	1.035 ± 0.06 g/cm3
polarizability :	22.90 ± 0.5 10-24cm3
XlogP :	3.10
molecular weight :	190.2383600
formula :	C12 H14 O2
NMR Predictor :	Predict

IUPAC name :

propan-2-yl (Z)-3-phenylprop-2-enoate

InChI :

InChI=1/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8-

InChIKey :

RGACABDFLVLVCT-HJWRWDBZBB

SMILES :

CC(C)OC(=O)\C=C/C1=CC=CC=C1

cas number :	7780-06-5 (Z)
molar refractivity :	57.77 ± 0.3 cm3
parachor :	451.7 ± 4.0 cm3
index of refraction :	1.541 ± 0.02
surface tension :	36.4 ± 3.0 dyne/cm
density :	1.035 ± 0.06 g/cm3
polarizability :	22.90 ± 0.5 10-24cm3
XlogP :	3.10
molecular weight :	190.2383600
formula :	C12 H14 O2
NMR Predictor :	Predict

export tariff code :

2916.12.6000

fda reg :

172.515

Suppliers :

Fontarome :

ISOPROPYL CINNAMATE
Odor: Balsamic, sweet, dry amber-like

Isopropyl cinnamate
≥96%, Kosher, FG
Odor: balsam; fruity

organoleptics :

odor type :

balsamic

odor strength :

medium

odor description :¹
at 100.00 %.

balsam fruity tropical cinnamyl berry strawberry peach

odor sample from :

Nickstadt Moeller, Inc.

substantivity :

252 Hour(s)

properties :

appearence :

colorless to pale yellow clear oily liquid

assay :

96.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.99500 to 1.04000 @ 25.00 °C.

pounds per gallon - calc. :

8.279 to 8.654

refractive index :

1.52000 to 1.57000 @ 20.00 °C.

boiling point :

269.00 to 270.00 °C. @ 760.00 mm Hg

acid value :

2.00 max. KOH/g

flash point :

> 212.00 °F. TCC ( > 100.00 °C. )

logP (o/w) :

3.06

shelf life :

12.00 month(s) or longer if stored properly.

storage :

store in cool, dry place in tightly sealed containers, protected from heat and light.

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.

Oral Toxicity(LD50) :

Oral-Rat >5000.00 mg/kg
(Moreno, 1982h)

Oral-Guineapig 2700.00 ul/kg
Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948.

Dermal Toxicity(LD50) :

Skin-Rabbit >5000.00 mg/kg
Food and Chemical Toxicology. Vol. 26, Pg. 365, 1988.

Skin-Guineapig >10.00 ml/kg
Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948.

Inhalation Toxicity(LC50) :

Not determined

safety in use :

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

16.00 (μg/capita/day)

recommendation for isopropyl cinnamate usage levels up to :

5.0000 % in the fragrance concentrate.

recommendation for isopropyl cinnamate usage levels up to :

3.0000 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...

msds :

msds

EPI System :

view

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WGK Germany :

propan-2-yl 3-phenylprop-2-enoate

(EINECS) number :

231-949-0

RTECS :

GD9625000 for 7780-06-5

chemidplus :

007780065

EPA Substance Registry Services :

7780-06-5

propan-2-yl (E)-3-phenylprop-2-enoate

propan-2-yl (Z)-3-phenylprop-2-enoate

references :

propan-2-yl 3-phenylprop-2-enoate

fl. number :

09.732

jecfa number :

661

pubchem :

29291589

propan-2-yl (E)-3-phenylprop-2-enoate

NIST Chemistry WebBook :

3069102823

pubchem :

167031

propan-2-yl (Z)-3-phenylprop-2-enoate

pubchem :

29259156

Cosmetics :

Cosmetic uses :

perfuming agents

other :

reference :

Luebke, William tgsc, (1986)¹

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

C of A

synonyms :
	cinnamic acid isopropyl ester
1-	methyl ethyl 3-phenyl propenoate
1-	methyl ethyl 3-phenyl-2-propenoate
3-	phenyl-2-propenoic acid 1-methyl ethyl ester
	propan-2-yl 3-phenylprop-2-enoate
iso	propyl 3-phenyl propenoate
soluble in :
	alcohol
	water, 80 mg/L @ 25C
insoluble in :
	water
(odor and/or flavor) blends with :
	acetaldehyde methyl hexyl acetal
	acetyl methyl anthranilate
	allyl 2-ethyl butyrate
	allyl cyclohexyl valerate
	allyl tiglate
delta6-iso	ambrettolide
iso	amyl 3-methyl thiopropionate
alpha-	amyl cinnamyl acetate
iso	amyl propionate
para-	anisyl propionate
	benzaldehyde glycrol acetal
	benzyl acetone
	benzyl cinnamate
	benzyl octanoate
3-	benzyl-4-heptanone
	berry hexanoate
	blackberry thiophenone
	buchu mercaptan
	butyl benzoate
iso	butyl cinnamate
	butyl decylenate
	butyl hexanoate
	cassis pentanone
	cherry oxyacetate
	cherry propanol
	cinnamyl anthranilate
	cinnamyl butyrate
(E)-	cinnamyl butyrate
	cinnamyl formate
	cinnamyl propionate
	citronellyl acetate
	cyclohexyl cinnamate
delta-	decalactone
	decen-1-yl cyclopentanone
delta-	decenolactone
epsilon-	dodecalactone
	ethyl (E,Z)-2,4-decadienoate
	ethyl 2-hydroxy-3-methyl valerate
	ethyl 2-phenyl-3-furoate
	ethyl 3-octenoate
	ethyl 3-oxohexanoate
	ethyl benzoyl acetate
	ethyl cinnamate
	ethyl methyl-para-tolyl glycidate
	fruity butanate
	fruity cyclopentanone
	geranyl methyl tiglate
	glyceryl 5-hydroxydecanoate
	glyceryl 5-hydroxydodecanoate
	heliotropyl isobutyrate
	heptanal dimethyl acetal
2-	heptyl cyclopentanone
(Z)-3-	hexen-1-yl 2-methyl butyrate
	hexyl cinnamate
	hexyl isovalerate
beta-	ionone
beta-	ionone epoxide
	maltyl isobutyrate
dextro,laevo-	menthyl acetate
	methyl 2-(methyl thio) butyrate
	methyl 2-methyl valerate
	methyl furfuracrylate
	methyl thiomethyl butyrate
	nerolin fragarol
	neryl isobutyrate
(E)-5-	nonen-2-one
3-	nonen-2-one
(E)-2-	octen-1-yl butyrate
(E)-2-	octen-4-ol
2-	octen-4-one
	octyl benzoate
	osmanthus absolute
	passiflora acetate
	peach cyclopentanone
	peach pivalate
1-	penten-3-ol
	phenethyl acetate
3-	phenyl propyl isobutyrate
3-	phenyl propyl isovalerate
	phenyl propyl valerate
	phenyl salicylate
	prenyl benzoate
iso	propenyl acetate
	propyl 2-furan acrylate
	propyl formate
	propyl isobutyrate
	rose carboxylate
	santalyl butyrate
	spicy acetoacetate
	strawberry glycidate 1
	strawberry glycidate 2
	styralyl butyrate
	terpinyl butyrate
	thiogeraniol
	tolualdehydes (mixed o/m/p)
meta-	tolyl aldehyde
para-	tolyl aldehyde
	tropical 3-thiobutyrate
	tropical indene
	tropical ionone
	tropical thiazole
delta-	undecalactone
gamma-	undecalactone
	valeraldehyde
iso	valeraldehyde
	vanilla carboxylate
	viridiflorol
(odor and/or flavor) used in :
	amaryllis
	amber
	apricot
	balsam
	champaca champak
	cherry
	chypre
	clematis
	fern fougere
	fixer
	fruit
	grape
	mimosa wattle
	oriental
	peach
	tobacco tabac tabaco flower
natural occurrence in :
	found in nature

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