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61229-03-6

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Basic Information
CAS No.: 61229-03-6
Name: (S)-1,2-Epoxyheptane
Article Data: 23
Molecular Structure:
Molecular Structure of 61229-03-6 ((S)-1,2-Epoxyheptane)
Formula: C7H14O
Molecular Weight: 114.188
Synonyms: Oxirane,pentyl-, (2S)- (9CI);Oxirane, pentyl-, (S)-;(-)-1,2-Epoxyheptane;(S)-Pentyloxirane;
Density: 0.869g/cm3
Boiling Point: 139.702 °C at 760 mmHg
Flash Point: 33.926 °C
PSA: 12.53000
LogP: 1.96550
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Specification

The Oxirane, 2-pentyl-,(2S)-, with CAS registry number 61229-03-6, has the systematic name of (2S)-2-pentyloxirane. Besides this, it is also called (S)-1,2-Epoxyheptane. Its IUPAC name is 2-pentyloxirane. And the chemical formula of this chemical is C7H14O.

Physical properties of Oxirane, 2-pentyl-,(2S)-: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 30; (6)ACD/BCF (pH 7.4): 30; (7)ACD/KOC (pH 5.5): 399; (8)ACD/KOC (pH 7.4): 399; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 12.53 Å2; (13)Index of Refraction: 1.432; (14)Molar Refractivity: 34.054 cm3; (15)Molar Volume: 131.375 cm3; (16)Polarizability: 13.5×10-24cm3; (17)Surface Tension: 30.278 dyne/cm; (18)Density: 0.869 g/cm3; (19)Flash Point: 33.926 °C; (20)Enthalpy of Vaporization: 36.14 kJ/mol; (21)Boiling Point: 139.702 °C at 760 mmHg; (22)Vapour Pressure: 7.911 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCCC[C@H]1CO1
(2)InChI: InChI=1/C7H14O/c1-2-3-4-5-7-6-8-7/h7H,2-6H2,1H3/t7-/m0/s1
(3)InChIKey: NMOFYYYCFRVWBK-ZETCQYMHBX
(4)Std. InChI: InChI=1S/C7H14O/c1-2-3-4-5-7-6-8-7/h7H,2-6H2,1H3/t7-/m0/s1
(5)Std. InChIKey: NMOFYYYCFRVWBK-ZETCQYMHSA-N