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| CAS No.: | 19549-98-5 |
|---|---|
| Name: | 3,6-DIMETHYL-1-HEPTYN-3-OL |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C9H16O |
| Molecular Weight: | 140.225 |
| Synonyms: | 3,6-Dimethyl-1-heptyn-3-ol;NSC 15980;Surfynol 72; |
| Density: | 0,85 g/cm3 |
| Boiling Point: | 168.6 °C at 760 mmHg |
| Flash Point: | 56.5 °C |
| Safety: | 23-24/25 |
| PSA: | 20.23000 |
| LogP: | 1.80680 |
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Specification
The 1-Heptyn-3-ol,3,6-dimethyl-, with the CAS registry number 19549-98-5, is also known as (1,4-Dimethyl-1-hydroxypentyl)acetylene. It belongs to the product categories of Acetylenes; Acetylenic Alcohols & Their Derivatives. This chemical's molecular formula is C9H16O and molecular weight is 140.22274. Its IUPAC name is called 3,6-dimethylhept-1-yn-3-ol. When you are using this chemical, please be cautious about it. You should not breathe its gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). Besides, you must avoid contacting it with skin and eyes.
Physical properties of 1-Heptyn-3-ol,3,6-dimethyl-: (1)ACD/LogP: 2.26; (2)ACD/LogD (pH 5.5): 2.26; (3)ACD/LogD (pH 7.4): 2.26; (4)ACD/BCF (pH 5.5): 30.59; (5)ACD/BCF (pH 7.4): 30.59; (6)ACD/KOC (pH 5.5): 402.72; (7)ACD/KOC (pH 7.4): 402.72; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.454; (12)Molar Refractivity: 43.03 cm3; (13)Molar Volume: 158.7 cm3; (14)Surface Tension: 32.2 dyne/cm; (15)Density: 0.883 g/cm3; (16)Flash Point: 56.5 °C; (17)Enthalpy of Vaporization: 47.17 kJ/mol; (18)Boiling Point: 168.6 °C at 760 mmHg; (19)Vapour Pressure: 0.522 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CCC(C)(C#C)O
(2)InChI: InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3
(3)InChIKey: COWFALGRNJAHKW-UHFFFAOYSA-N