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58479-55-3

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Basic Information
CAS No.: 58479-55-3
Name: Isobornyl butyrate
Molecular Structure:
Molecular Structure of 58479-55-3 (Isobornyl butyrate)
Formula: C14H24O2
Molecular Weight: 224.343
Synonyms: Butanoicacid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo-;Isobornyl butyrate;
EINECS: 261-281-5
Density: 0.98 g/cm3
Boiling Point: 254°C at 760mmHg
Flash Point: 110.9°C
PSA: 26.30000
LogP: 3.54450
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Specification

The CAS register number of Isobornyl butyrate is 58479-55-3. It also can be called as exo-Bornyl butyrate and the systematic name about this chemical is [(1R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] butanoate. Its molecular formula is C14H24O2 and molecular weight is 224.34.

Physical properties about Isobornyl butyrate are: (1)ACD/LogP: 4.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.67; (4)ACD/LogD (pH 7.4): 4.67; (5)ACD/BCF (pH 5.5): 2067.68; (6)ACD/BCF (pH 7.4): 2067.68; (7)ACD/KOC (pH 5.5): 8219.01; (8)ACD/KOC (pH 7.4): 8219.01; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.479; (14)Molar Refractivity: 64.6 cm3; (15)Molar Volume: 227.4 cm3; (16)Surface Tension: 33.1 dyne/cm; (17)Density: 0.98 g/cm3; (18)Flash Point: 110.9 °C; (19)Enthalpy of Vaporization: 49.14 kJ/mol; (20)Boiling Point: 254 °C at 760 mmHg; (21)Vapour Pressure: 0.0177 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OC2CC1CCC2(C1(C)C)C)CCC
2.InChI: InChI=1/C14H24O2/c1-5-6-12(15)16-11-9-10-7-8-14(11,4)13(10,2)3/h10-11H,5-9H2,1-4H3
3.InChIKey: VIPNQHBVIDJXJE-UHFFFAOYAR
4.Std. InChI: InChI=1S/C14H24O2/c1-5-6-12(15)16-11-9-10-7-8-14(11,4)13(10,2)3/h10-11H,5-9H2,1-4H3