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18871-14-2

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Basic Information
CAS No.: 18871-14-2
Name: JASMAL
Article Data: 1
Molecular Structure:
Molecular Structure of 18871-14-2 (JASMAL)
Formula: C12H22O3
Molecular Weight: 214.305
Synonyms: 2H-Pyran-4-ol,tetrahydro-3-pentyl-, acetate (8CI,9CI);3-Amyl-4-acetoxytetrahydropyran;3-Pentyltetrahydropyran-4-yl acetate;4-Acetoxy-3-pentyltetrahydropyran;Jasmal;Jasmopyrane;Jasmopyrane Forte;
EINECS: 242-640-5
Density: 0.97 g/cm3
Boiling Point: 278.1 °C at 760 mmHg
Flash Point: 111.6 °C
Solubility: 214.9mg/L at 24℃
Appearance: colourless clear liquid
PSA: 35.53000
LogP: 2.53490
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Specification

The Pentitol,1,5-anhydro-2,4-dideoxy-2-pentyl-, 3-acetate, with the CAS registry number 18871-14-2, is also known as 4-Acetoxy-3-pentyltetrahydropyran. Its EINECS registry number is 242-640-5. This chemical's molecular formula is C12H22O3 and molecular weight is 214.30128. Its IUPAC name is called (3-pentyloxan-4-yl) acetate.

Physical properties of Pentitol,1,5-anhydro-2,4-dideoxy-2-pentyl-, 3-acetate: (1)ACD/LogP: 2.96; (2)ACD/LogD (pH 5.5): 2.96; (3)ACD/LogD (pH 7.4): 2.96; (4)ACD/BCF (pH 5.5): 103.85; (5)ACD/BCF (pH 7.4): 103.85; (6)ACD/KOC (pH 5.5): 965.94; (7)ACD/KOC (pH 7.4): 965.94; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 6; (10)Index of Refraction: 1.452; (11)Molar Refractivity: 59.11 cm3; (12)Molar Volume: 218.9 cm3; (13)Surface Tension: 32.5 dyne/cm; (14)Density: 0.97 g/cm3; (15)Flash Point: 111.6 °C; (16)Enthalpy of Vaporization: 51.67 kJ/mol; (17)Boiling Point: 278.1 °C at 760 mmHg; (18)Vapour Pressure: 0.00434 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCC1COCCC1OC(=O)C
(2)InChI: InChI=1S/C12H22O3/c1-3-4-5-6-11-9-14-8-7-12(11)15-10(2)13/h11-12H,3-9H2,1-2H3
(3)InChIKey: VSRVCSJJKWDZSH-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo oral 4900mg/kg (4900mg/kg)   Food and Chemical Toxicology. Vol. 30, Pg. 5S, 1992.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 30, Pg. 5S, 1992.