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68478-36-4

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Basic Information
CAS No.: 68478-36-4
Name: Acetic acid, decyl ester, branched
Molecular Structure:
Molecular Structure of 68478-36-4 (Acetic acid, decyl ester, branched)
Formula: C12H24O2
Molecular Weight: 200.32
Synonyms: 4-Methyl-3-propylhexyl acetate;AC1Q66HZ;AC1L35Z4;AR-1G3477;CID109395;
EINECS: 270-817-7
Density: 0.867 g/cm3
Boiling Point: 222 °C at 760 mmHg
Flash Point: 91.8 °C
PSA: 26.30000
LogP: 3.40200
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Specification

The Aceticacid, decyl ester, branched with CAS registry number of 68478-36-4 is also known as 4-Methyl-3-propylhexyl acetate. The IUPAC name is (4-Methyl-3-propylhexyl) acetate. Its EINECS registry number is 270-817-7. In addition, the formula is C12H24O2 and the molecular weight is 200.32.

Physical properties about Aceticacid, decyl ester, branched are: (1)ACD/LogP: 4.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.59; (4)ACD/LogD (pH 7.4): 4.59; (5)ACD/BCF (pH 5.5): 1816.92; (6)ACD/BCF (pH 7.4): 1816.92; (7)ACD/KOC (pH 5.5): 7492.55; (8)ACD/KOC (pH 7.4): 7492.55; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.427; (14)Molar Refractivity: 59.33 cm3; (15)Molar Volume: 230.8 cm3; (16)Polarizability: 23.52×10-24cm3; (17)Surface Tension: 27.5 dyne/cm; (18)Density: 0.867 g/cm3; (19)Flash Point: 91.8 °C; (20)Enthalpy of Vaporization: 45.85 kJ/mol; (21)Boiling Point: 222 °C at 760 mmHg; (22)Vapour Pressure: 0.104 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(OCCC(C(CC)C)CCC)C
2. InChI: InChI=1/C12H24O2/c1-5-7-12(10(3)6-2)8-9-14-11(4)13/h10,12H,5-9H2,1-4H3
3. InChIKey: YBWGMVNKXYDKBJ-UHFFFAOYAC
4. Std. InChI: InChI=1S/C12H24O2/c1-5-7-12(10(3)6-2)8-9-14-11(4)13/h10,12H,5-9H2,1-4H3
5. Std. InChIKey: YBWGMVNKXYDKBJ-UHFFFAOYSA-N