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CAS No.: | 112-17-4 |
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Name: | N-DECYL ACETATE |
Article Data: | 70 |
Molecular Structure: | |
Formula: | C12H24O2 |
Molecular Weight: | 200.321 |
Synonyms: | Decylalcohol, acetate (6CI);1-Acetoxydecane;1-Decanol acetate;1-Decyl acetate;Acetate C 10;Decanyl acetate;Decyl acetate;NSC 46131;n-Decyl acetate; |
EINECS: | 203-942-2 |
Density: | 0.87 g/cm3 |
Melting Point: | -15.03°C |
Boiling Point: | 244.1 °C at 760 mmHg |
Flash Point: | 101.3 °C |
Solubility: | insoluble in water |
Appearance: | Colorless liquid |
PSA: | 26.30000 |
LogP: | 3.69020 |
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. |