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539-87-7

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Basic Information
CAS No.: 539-87-7
Name: oxocan-2-one
Article Data: 88
Molecular Structure:
Molecular Structure of 539-87-7 (oxocan-2-one)
Formula: C7H12O2
Molecular Weight: 128.171
Synonyms: oxocan-2-one;
Density: 0.989g/cm3
Boiling Point: 236.2°Cat760mmHg
Flash Point: 90.4°C
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Specification

The Heptanolactone , with cas registry number of 539-87-7, is also called oxocan-2-one which is its systematic name and IUPAC name.

Physical properties about this chemical are: (1) ACD/LogP: 0.93 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): 0.93 ; (4) ACD/LogD (pH 7.4): 0.93 ; (5) ACD/BCF (pH 5.5): 2.99 ; (6) ACD/BCF (pH 7.4): 2.99 ; (7) ACD/KOC (pH 5.5): 76.23 ; (8) ACD/KOC (pH 7.4): 76.23 ; (9) #H bond acceptors: 2 ; (10) #H bond donors: 0 ; (11) #Freely Rotating Bonds: 0 ; (12) Polar Surface Area: 26.3 Å2 ; (13) Index of Refraction: 1.438 ; (14) Molar Refractivity: 34.01 cm3 ; (15) Molar Volume: 129.4 cm3 ; (16) Surface Tension: 31.3 dyne/cm ; (17) Density: 0.989 g/cm3 ; (18) Flash Point: 90.4 °C ; (19) Enthalpy of Vaporization: 47.3 kJ/mol ; (20) Boiling Point: 236.2 °C at 760 mmHg ; (21) Vapour Pressure: 0.0481 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C1OCCCCCC1;
(2)InChI:InChI=1/C7H12O2/c8-7-5-3-1-2-4-6-9-7/h1-6H2;
(3)InChIKey:BTLSLHNLDQCWKS-UHFFFAOYAT