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Acetic acid, decylester (112-17-4)

Identification
Name:Acetic acid, decylester
Synonyms:Decylalcohol, acetate (6CI);1-Acetoxydecane;1-Decanol acetate;1-Decyl acetate;Acetate C 10;Decanyl acetate;Decyl acetate;NSC 46131;n-Decyl acetate;
CAS:112-17-4
EINECS: 203-942-2
Molecular Formula: C12H24O2
Molecular Weight: 200.32
InChI: InChI=1/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3
Molecular Structure: (C12H24O2) Decylalcohol, acetate (6CI);1-Acetoxydecane;1-Decanol acetate;1-Decyl acetate;Acetate C 10;Decanyl a...
Properties
Density:0.867
Refractive index:n20/D 1.427(lit.)
Water Solubility:insoluble in water
Solubility:insoluble in water
Appearance:colourless to pale yellow liquid with a pear, floral, orange-rose odour
Specification:

The Decyl acetate with the CAS number 112-17-4 is also called Acetic acid, decylester. Its EINECS registry number is 203-942-2. The molecular formula is C12H24O2. This chemical is colorless liquid. It is used for edible flavoring and cosmetics.

The properties of the chemical are: (1)ACD/LogP: 4.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.96; (4)ACD/LogD (pH 7.4): 4.96; (5)ACD/BCF (pH 5.5): 3459; (6)ACD/BCF (pH 7.4): 3459; (7)ACD/KOC (pH 5.5): 11878.86; (8)ACD/KOC (pH 7.4): 11878.86; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.429; (14)Molar Refractivity: 59.41 cm3; (15)Molar Volume: 230 cm3; (16)Polarizability: 23.55×10-24cm3; (17)Surface Tension: 29 dyne/cm; (18)Enthalpy of Vaporization: 48.11 kJ/mol; (19)Vapour Pressure: 0.031 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCCCC)C
(2)InChI: InChI=1/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3
(3)InChIKey: NUPSHWCALHZGOV-UHFFFAOYAO

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13(Suppl.), Pg. 689, 1975.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13(Suppl.), Pg. 689, 1975.

Storage Temperature: 2-8°C
Safety Data
 

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