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68039-39-4

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Basic Information
CAS No.: 68039-39-4
Name: 3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1(3)H-INDEN-6-YL ISOBUTYRATE
Molecular Structure:
Molecular Structure of 68039-39-4 (3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1(3)H-INDEN-6-YL ISOBUTYRATE)
Formula: C14H20O2
Molecular Weight: 220.31
Synonyms: GARDOCYCLENE;CYCLABUTE;3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1(3)H-INDEN-6-YL ISOBUTYRATE;TRICYCLO DECENYL ISOBUTYRATE;propanoicacid,2-methyl-,3a,4,5,6,7,7a-hexahydro-4,7-methano-1h-inden-6-yles;Propanoicacid,2-methyl-,3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-ylester;Tricyclo(5.2.1.02,6)dec-3-en-8-ylisobutyrate;3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl isobutyrate
EINECS: 268-255-2
Density: 1.08 g/cm3
Boiling Point: 287.7 °C at 760 mmHg
Flash Point: 120.1 °C
PSA: 64.63000
LogP: 1.61180
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Specification

This chemical is called Propanoic acid,2-methyl-, 3α,4,5,6,7,7α-hexahydro-4,7-methano-1H-inden-6-yl ester, and its systematic name is 3α,4,5,6,7,7α-Hexahydro-1H-4,7-methanoinden-6-yl 2-methylpropanoate. With the molecular formula of C14H20O2, its molecular weight is 220.31. The CAS registry number of the chemical is 68039-39-4. 

Other characteristics of Propanoic acid,2-methyl-, 3α,4,5,6,7,7α-hexahydro-4,7-methano-1H-inden-6-yl ester can be summarised as followings: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.58; (4)ACD/LogD (pH 7.4): 3.58; (5)ACD/BCF (pH 5.5): 307.6; (6)ACD/BCF (pH 7.4): 307.6; (7)ACD/KOC (pH 5.5): 2101.37; (8)ACD/KOC (pH 7.4): 2101.37; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 62.37 cm3; (15)Molar Volume: 203.6 cm3; (16)Polarizability: 24.72×10-24cm3; (17)Surface Tension: 37.2 dyne/cm; (18)Density: 1.08 g/cm3; (19)Flash Point: 120.1 °C; (20)Enthalpy of Vaporization: 52.69 kJ/mol; (21)Boiling Point: 287.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00244 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC3CC1CC3C2C/C=C\C12)C(C)C
2.InChI: InChI=1/C14H20O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11/h3-4,8-13H,5-7H2,1-2H3
3.InChIKey: NOVRMYIRGSLBER-UHFFFAOYAC
4.Std. InChI: InChI=1S/C14H20O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11/h3-4,8-13H,5-7H2,1-2H3
5.Std. InChIKey: NOVRMYIRGSLBER-UHFFFAOYSA-N