2-phenyl propyl isobutyrate

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IUPAC name :

2-phenylpropyl 2-methylpropanoate

InChI :

InChI=1/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3

InChIKey :

LZTCJUAHYXNKRE-UHFFFAOYAP

SMILES :

CC(C)C(=O)OCC(C)C1=CC=CC=C1

cas number :	65813-53-8
(EINECS) number :	265-931-9
fema number :	2892
coe number :	2087
jecfa number :	1470
fl. number :	09.485
XlogP :	2.90
molecular weight :	206.2808200
formula :	C13 H18 O2
NMR Predictor :	Predict

IUPAC name :

[(2R)-2-phenylpropyl] 2-methylpropanoate

InChI :

InChI=1/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-/m0/s1

InChIKey :

LZTCJUAHYXNKRE-NSHDSACABH

SMILES :

CC(C)C(=O)OC[C@H](C)C1=CC=CC=C1

cas number :	65813-53-8 (R)
XlogP :	2.90
molecular weight :	206.2808200
formula :	C13 H18 O2
NMR Predictor :	Predict

IUPAC name :

[(2S)-2-phenylpropyl] 2-methylpropanoate

InChI :

InChI=1/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-/m1/s1

InChIKey :

LZTCJUAHYXNKRE-LLVKDONJBQ

SMILES :

CC(C)C(=O)OC[C@@H](C)C1=CC=CC=C1

cas number :	65813-53-8 (S)
XlogP :	2.90
molecular weight :	206.2808200
formula :	C13 H18 O2
NMR Predictor :	Predict

export tariff code :

2915.60.0000

fda reg :

172.515

Suppliers :

Penta :

2-phenylpropyl isobutyrate

Sigma-Aldrich-SAFC :

2-Phenylpropyl isobutyrate
≥97%, Kosher
Odor: floral; fruity

organoleptics :

odor type :

floral

odor strength :

medium

odor description :¹
at 100.00 %.

fruity floral mango pineapple

odor sample from :

Rhone Poulenc, Inc.

properties :

appearence :

colorless clear liquid

assay :

97.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.97100 to 0.97700 @ 25.00 °C.

pounds per gallon - calc. :

8.080 to 8.130

refractive index :

1.48200 to 1.48800 @ 20.00 °C.

boiling point :

270.00 to 271.00 °C. @ 760.00 mm Hg

flash point :

> 230.00 °F. TCC ( > 110.00 °C. )

logP (o/w) :

3.53

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) :

1.60 (μg/capita/day)

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

0.05 (μg/capita/day)

recommendation for 2-phenyl propyl isobutyrate usage levels up to :

4.0000 % in the fragrance concentrate.

recommendation for 2-phenyl propyl isobutyrate 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 :

2-phenylpropyl 2-methylpropanoate

(EINECS) number :

265-931-9

chemidplus :

065813538

EPA Substance Registry Services :

65813-53-8

[(2R)-2-phenylpropyl] 2-methylpropanoate

[(2S)-2-phenylpropyl] 2-methylpropanoate

references :

2-phenylpropyl 2-methylpropanoate

fl. number :

09.485

jecfa number :

1470

NIST Chemistry WebBook :

2664094738

pubchem :

10393752

[(2R)-2-phenylpropyl] 2-methylpropanoate

pubchem :

43559438

[(2S)-2-phenylpropyl] 2-methylpropanoate

pubchem :

43559437

other :

reference :

Luebke, William tgsc, (1993)¹

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
	hydratropyl 2-methyl propanoate
	hydratropyl isobutyrate
beta-	methyl phenethyl isobutyrate
beta-	methyl phenyl ethyl isobutyrate
2-	methyl propanoic acid 2-phenyl propyl ester
2-	methyl-2-phenyl ethyl 2-methyl propanoate
2-	phenyl propyl 2-methyl propanoate
alpha-	phenyl propyl alcohol isobutyric ester
2-	phenylpropyl 2-methylpropanoate
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
	acetal 318
6-	acetoxydihydrotheaspirane
1-	acetyl cyclohexyl acetate
iso	amyl 3-(2-furan) propionate
	amyl angelate
iso	amyl angelate
alpha-	amyl cinnamaldehyde
para-	anisyl formate
	benzaldehyde / methyl anthranilate schiff's base
	benzyl acetate
	benzyl acetoacetate
	benzyl cinnamate
	benzyl formate
	berry hexanoate
iso	butyl anthranilate
iso	butyl furyl propionate
2-	butyl thiophene
	butyl undecylenate
	cadinadiene
	chamomile isobutyrate
	chamomile propionate
	chamomile valerate
	cinnamyl formate
	citronellyl butyrate
	citronellyl hexanoate
	citronellyl isobutyrate
	citronellyl propionate
(E)-	citronellyl tiglate
	clary propyl acetate
	curcuma amada roxb. rhizome oil india
(E)-beta-	damascone
(Z)-beta-	damascone
beta-	damascone
2-	decalinyl acetate
2,4-	difurfuryl furan
	dihydrojasmone
	dimethyl benzyl carbinyl acetate
S-(2,5-	dimethyl-3-furyl) ethane thioate
(E+Z)-4,8-	dimethyl-3,7-nonadien-2-one
	eriocephalus punctulatus oil
	ethyl 2-furoate
	ethyl levulinate
4-	ethyl octanoic acid
	galbanum ketone
	geraniol
2-	heptanol
	heptyl isobutyrate
(Z)-3-	hexen-1-yl isovalerate
	hexoxyacetaldehyde dimethyl acetal
2-	hexyl-4-acetoxytetrahydrofuran
	mango thiol
	menthadienyl formate
3-	mercaptohexyl acetate
	methoxymelonal
	methyl (Z)-3-hexenoate
	methyl 4-phenyl butyrate
	methyl alpha-ionone
	methyl benzyl acetate (mixed ortho-,meta-,para-)
	methyl cyclogeranate
	methyl decanoate
alpha-iso	methyl ionone (90% min.)
	methyl ionyl acetate
	methyl isobutyrate
(E)-7-	methyl-3-octen-2-one
3-	nonanon-1-yl acetate
	orris root concrete
	petitgrain lemon oil
	phenethyl isobutyrate
	phenethyl isovalerate
1-	phenyl propyl butyrate
4-	phenyl-3-buten-2-ol
2-	phenyl-4-pentenal
iso	propyl benzoate
	rhubarb pyran
	rose undecene
	star fruit oil cuba
	terpinyl valerate
	tetrahydroionyl acetate
4-(para-	tolyl)-2-butanone
	tropical ionone
(odor and/or flavor) used in :
	apricot
	floral
	hovenia
	peach
	plum
natural occurrence in :
	found in nature

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