-
Name
oxocan-2-one
- EINECS
- CAS No. 539-87-7
- Article Data88
- CAS DataBase
- Density 0.989g/cm3
- Solubility
- Melting Point
- Formula C7H12O2
- Boiling Point 236.2°Cat760mmHg
- Molecular Weight 128.171
- Flash Point 90.4°C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms oxocan-2-one;
- PSA
- LogP
Heptanolactone 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
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