tetrahydrofurfuryl cinnamate

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IUPAC name :

oxolan-2-ylmethyl 3-phenylprop-2-enoate

InChI :

InChI=1/C14H16O3/c15-14(17-11-13-7-4-10-16-13)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2

InChIKey :

QCMSQCLNALBZOD-UHFFFAOYAN

SMILES :

C1CC(OC1)COC(=O)C=CC2=CC=CC=C2

cas number :	65505-25-1
(EINECS) number :	265-799-2
fema number :	3320
coe number :	11821
jecfa number :	1447
fl. number :	13.060
molar refractivity :	66.61 ± 0.3 cm3
parachor :	531.9 ± 4.0 cm3
index of refraction :	1.559 ± 0.02
surface tension :	44.3 ± 3.0 dyne/cm
density :	1.126 ± 0.06 g/cm3
polarizability :	26.40 ± 0.5 10-24cm3
XlogP :	2.60
molecular weight :	232.2750400
formula :	C14 H16 O3
NMR Predictor :	Predict

IUPAC name :

oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate

InChI :

InChI=1/C14H16O3/c15-14(17-11-13-7-4-10-16-13)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+

InChIKey :

QCMSQCLNALBZOD-CMDGGOBGBS

SMILES :

C1CC(OC1)COC(=O)\C=C\C2=CC=CC=C2

cas number :	65505-25-1 (E)
molar refractivity :	66.61 ± 0.3 cm3
parachor :	531.9 ± 4.0 cm3
index of refraction :	1.559 ± 0.02
surface tension :	44.3 ± 3.0 dyne/cm
density :	1.126 ± 0.06 g/cm3
polarizability :	26.40 ± 0.5 10-24cm3
XlogP :	2.60
molecular weight :	232.2750400
formula :	C14 H16 O3
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Penta :

tetrahydrofurfuryl cinnamate

organoleptics :

odor type :

balsamic

odor strength :

medium

odor description :
at 100.00 %.

sweet balsam cortex

properties :

appearence :

colorless clear slightly viscous liquid

assay :

95.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.10700 to 1.11300 @ 25.00 °C.

pounds per gallon - calc. :

9.211 to 9.261

refractive index :

1.59300 to 1.60000 @ 20.00 °C.

boiling point :

390.00 to 391.00 °C. @ 760.00 mm Hg

acid value :

3.00 max. KOH/g

flash point :

328.00 °F. TCC ( 164.44 °C. )

logP (o/w) :

2.21

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) :

Not determined

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) :

0.01 (μg/capita/day)

recommendation for tetrahydrofurfuryl cinnamate usage levels up to :

2.0000 % in the fragrance concentrate.

recommendation for tetrahydrofurfuryl cinnamate 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

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WGK Germany :

oxolan-2-ylmethyl 3-phenylprop-2-enoate

(EINECS) number :

265-799-2

chemidplus :

065505251

EPA Substance Registry Services :

65505-25-1

oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate

references :

oxolan-2-ylmethyl 3-phenylprop-2-enoate

fl. number :

13.060

jecfa number :

1447

pubchem :

38754239

oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate

pubchem :

42945657

other :

synonyms :
	cinnamic acid tetrahydrofurfuryl ester
	oxolan-2-ylmethyl 3-phenylprop-2-enoate
3-	phenyl-2-propenoic acid (tetrahydro-2-furanyl) methyl ester
(	tetrahydro-2-furanyl) methyl 3-phenyl-2-propenoate
	tetrahydro-2-furyl methyl 3-phenyl propenoate
	tetrahydro-2-furyl methyl cinnamate
	tetrahydrofurfuryl 3-phenyl propenoate
soluble in :
	alcohol
	dipropylene glycol
	essential oils
insoluble in :
	water
(odor and/or flavor) blends with :
	anisyl propanal / methyl anthranilate schiff's base
	copaiba balsam
	cumin acetaldehyde
	dimethyl benzyl carbinol
2,4-	dimethyl cyclohexyl methyl acetate
alpha-	guaiene
	guaiyl butyrate
alpha-	gurjunene
4-	hydroxybenzaldehyde
	ivy carbaldehyde
2,4-	ivy carbaldehyde
3,5-	ivy carbaldehyde
3,6-	ivy carbaldehyde
	leafy oxime
	myrrh resinoid
	ocean propanal / methyl anthranilate schiff's base
	phenoxyacetaldehyde 50% in benzyl alcohol
	phenyl acetaldehyde diisobutyl acetal
3-	phenyl propionaldehyde
iso	propyl quinoline
laevo-	rose oxide
(E)-	sabinene hydrate
	sandalwood oil
	santalyl butyrate
(odor and/or flavor) used in :
	amber
	balsam
	moss
	oriental
	peony
	strawberry
natural occurrence in :
	not found in nature

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