diacetin

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IUPAC name :

(1-acetyloxy-3-hydroxypropan-2-yl) acetate

InChI :

InChI=1/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3

InChIKey :

UXDDRFCJKNROTO-UHFFFAOYAC

SMILES :

CC(=O)OCC(CO)OC(=O)C

cas number :	25395-31-7
(EINECS) number :	246-941-2
beilstein number :	1706903
molar refractivity :	39.52 ± 0.3 cm3
parachor :	374.2 ± 4.0 cm3
index of refraction :	1.443 ± 0.02
surface tension :	39.8 ± 3.0 dyne/cm
density :	1.182 ± 0.06 g/cm3
polarizability :	15.66 ± 0.5 10-24cm3
XlogP :	-0.40
molecular weight :	176.1671800
formula :	C7 H12 O5
NMR Predictor :	Predict

IUPAC name :

(3-acetyloxy-2-hydroxypropyl) acetate

InChI :

InChI=1/C7H12O5/c1-5(8)11-3-7(10)4-12-6(2)9/h7,10H,3-4H2,1-2H3

InChIKey :

MPPODKLDCLFLKT-UHFFFAOYAY

SMILES :

CC(=O)OCC(COC(=O)C)O

cas number :	105-70-4
(EINECS) number :	203-323-7
molar refractivity :	39.52 ± 0.3 cm3
parachor :	374.2 ± 4.0 cm3
index of refraction :	1.443 ± 0.02
surface tension :	39.8 ± 3.0 dyne/cm
density :	1.182 ± 0.0 g/cm3
polarizability :	15.66 ± 0.5 10-24cm3
XlogP :	-0.40
molecular weight :	176.1671800
formula :	C7 H12 O5
NMR Predictor :	Predict

export tariff code :

2915.39.4700

fda reg :

unspecified

Suppliers :

Moellhausen :

diacetin
98% min. artifical kosher
Odor: practically odourless.
Flavor: bitter

organoleptics :

odor strength :

none

odor description :¹
at 100.00 %.

very mild alcoholic

odor sample from :

Harrmann & Reimer Corporation

substantivity :

356 Hour(s)

properties :

appearence :

colorless to pale yelow clear oily liquid

assay :

95.00 to 100.00 % sum of isomers

Food Chemicals Codex Listed :

specific gravity :

1.17000 to 1.12000 @ 25.00 °C.

pounds per gallon - calc. :

9.736 to 9.320

refractive index :

1.44400 @ 20.00 °C.

boiling point :

245.00 to 280.00 °C. @ 760.00 mm Hg

vapor density :

6.1 ( Air = 1 )

flash point :

> 230.00 °F. TCC ( > 110.00 °C. )

logP (o/w) :

-0.64

safety :

most important hazard(s) :

None - None found.

S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.

Oral Toxicity(LD50) :

Oral-Mouse 8500.00 mg/kg

Intraperitoneal-Mouse 2300.00 mg/kg

Dermal Toxicity(LD50) :

Skin-Mouse 2500.00 mg/kg

Subcutaneous-Rat 4000.00 mg/kg

Inhalation Toxicity(LC50) :

Not determined

safety in use :

recommendation for diacetin usage levels up to :

30.0000 % in the fragrance concentrate.

safety references :

EPI System :

view

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WGK Germany :

(1-acetyloxy-3-hydroxypropan-2-yl) acetate

(EINECS) number :

246-941-2

RTECS :

AK3325000 for 25395-31-7

chemidplus :

025395317

EPA Substance Registry Services :

25395-31-7

dtp/nci :

2348

(3-acetyloxy-2-hydroxypropyl) acetate

(EINECS) number :

203-323-7

chemidplus :

000105704

EPA Substance Registry Services :

105-70-4

references :

(1-acetyloxy-3-hydroxypropan-2-yl) acetate

NIST Chemistry WebBook :

377098005

pubchem :

671437

(3-acetyloxy-2-hydroxypropyl) acetate

pubchem :

209024

Cosmetics :

Cosmetic uses :

solvents

other :

reference :

Luebke, William tgsc, (1986)¹

CosIng :

cosmetic data

synonyms :
(1-	acetyloxy-3-hydroxypropan-2-yl) acetate
	diacetyl glycerol
	diacetylglycerol
	glycerine diacetate
	glycerol 1,3-di(acetate)
	glycerol diacetate
	glyceryl diacetate
soluble in :
	alcohol
	water, 657700 mg/L @ 25C
(odor and/or flavor) used in :
	solvents
natural occurrence in :
	not found in nature

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