Isobornyl isobutyrate supplier

Name
Isobornyl isobutyrate
EINECS 287-872-8
CAS No. 85586-67-0
Article Data6
CAS DataBase
Density 0.98 g/cm³
Solubility
Melting Point
Formula C₁₄H₂₄O₂
Boiling Point 244 °C at 760 mmHg
Molecular Weight 224.343
Flash Point 105.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Propanoicacid, 2-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo-;(?à)-Isobornyl isobutyrate;Isobornyl isobutyrate;
PSA 26.30000
LogP 3.40040

Isobornyl isobutyrate Specification

The Isobornyl isobutyrate with the CAS number 85586-67-0 is also called Propanoic acid,2-methyl-, (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-. The systematic name is (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-methylpropanoate. Its molecular formula is C₁₄H₂₄O₂. The EINECS registry number is 287-872-8.

The properties of the chemical are: (1)ACD/LogP: 4.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.48; (4)ACD/LogD (pH 7.4): 4.48; (5)ACD/BCF (pH 5.5): 1498.57; (6)ACD/BCF (pH 7.4): 1498.57; (7)ACD/KOC (pH 5.5): 6527.5; (8)ACD/KOC (pH 7.4): 6527.5; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)olar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.478; (14)Molar Refractivity: 64.58 cm³; (15)Molar Volume: 228 cm³; (16)Polarizability: 25.6×10^-24cm³; (17)Surface Tension: 32.2 dyne/cm; (18)Enthalpy of Vaporization: 48.1 kJ/mol; (19)Vapour Pressure: 0.0311 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)C(C)C
(2)InChI: InChI=1/C14H24O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h9-11H,6-8H2,1-5H3/t10-,11-,14+/m0/s1
(3)InChIKey: KRKIAJBQOUBNSE-COPLHBTABE

Product Name

Isobornyl isobutyrate

Isobornyl isobutyrate Specification

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