-
Name
3-Heptyn-2-one
- EINECS
- CAS No. 26059-43-8
- Article Data2
- CAS DataBase
- Density 0.884 g/cm3
- Solubility
- Melting Point
- Formula C7H10O
- Boiling Point 154.3 °C at 760 mmHg
- Molecular Weight 110.156
- Flash Point 50.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-HEPTYN-2-ONE;3-Heptyn-2-one (6CI,7CI,8CI,9CI)
- PSA 17.07000
- LogP 1.37890
3-Heptyn-2-one Specification
The CAS registry number of 3-Heptyn-2-one is 26059-43-8. It belongs to the product category of Acetylgroup. This chemical's molecular formula is C7H10O and molecular weight is 110.1537. What's more, its IUPAC name is Hept-3-yn-2-one.
Physical properties about 3-Heptyn-2-one are: (1)ACD/LogP: 2.05; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 21.14; (6)ACD/BCF (pH 7.4): 21.14; (7)ACD/KOC (pH 5.5): 309.14; (8)ACD/KOC (pH 7.4): 309.14; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Ä2; (13)Index of Refraction: 1.435; (14)Molar Refractivity: 32.51 cm3; (15)Molar Volume: 124.5 cm3; (16)Polarizability: 12.88×10-24cm3; (17)Surface Tension: 31 dyne/cm; (18)Density: 0.884 g/cm3; (19)Flash Point: 50.5 °C; (20)Enthalpy of Vaporization: 39.11 kJ/mol; (21)Boiling Point: 154.3 °C at 760 mmHg; (22)Vapour Pressure: 3.19 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C#CCCC)C
(2) InChI: InChI=1/C7H10O/c1-3-4-5-6-7(2)8/h3-4H2,1-2H3
(3) InChIKey: KVCFELYYDWVHQI-UHFFFAOYAN
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