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1-Pentyn-3-ol,4-methyl-

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Name

1-Pentyn-3-ol,4-methyl-

EINECS 209-287-9
CAS No. 565-68-4 Density 0.895 g/cm3
PSA 20.23000 LogP 0.63650
Solubility Slightly soluble in water. Melting Point N/A
Formula C6H10O Boiling Point 139.3 °C at 760 mmHg
Molecular Weight 98.1448 Flash Point 41.9 °C
Transport Information 1987 Appearance N/A
Safety 23-24/25 Risk Codes 10
Molecular Structure Molecular Structure of 565-68-4 (4-METHYL-1-PENTYN-3-OL) Hazard Symbols R10:Flammable.;
Synonyms

1-Isopropylpropargylalcohol;2-Methyl-4-pentyn-3-ol;3-Hydroxy-4-methyl-1-pentyne;4-Methyl-1-pentyn-3-ol;NSC 96446;

Article Data 39

1-Pentyn-3-ol,4-methyl- Specification

The CAS register number of 1-Pentyn-3-ol,4-methyl- is 565-68-4. It also can be called as 1-Isopropylpropargyl alcohol and the systematic name about this chemical is 4-methylpent-1-yn-3-ol. The molecular formula about this chemical is C6H10O and the molecular weight is 98.14. This chemical is flammable. When you are using it, please do not breathe vapour and avoid contact with skin and eyes.

Physical properties about 1-Pentyn-3-ol,4-methyl- are: (1)ACD/LogP: 0.85; (2)ACD/LogD (pH 5.5): 0.85; (3)ACD/LogD (pH 7.4): 0.85; (4)ACD/BCF (pH 5.5): 2.58; (5)ACD/BCF (pH 7.4): 2.58; (6)ACD/KOC (pH 5.5): 68.67; (7)ACD/KOC (pH 7.4): 68.67; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 9.23Å2; (12)Index of Refraction: 1.444; (13)Molar Refractivity: 29.12 cm3; (14)Molar Volume: 109.5 cm3; (15)Polarizability: 11.54x10-24cm3; (16)Surface Tension: 32.3 dyne/cm; (17)Enthalpy of Vaporization: 43.87 kJ/mol; (18)Boiling Point: 139.3 °C at 760 mmHg; (19)Vapour Pressure: 2.69 mmHg at 25°C.

Preparation: this chemical can be prepared by isobutyraldehyde and ethyne. This reaction will need reagent KOH and NMP. The yield is about 87%.

Uses of 1-Pentyn-3-ol,4-methyl-: it can be used to produce 4-methyl-pent-1-en-3-ol. This reaction needs hydrogenation. It will need reagent palladium/calcium carbonate.

You can still convert the following datas into molecular structure:
(1)SMILES: C#CC(O)C(C)C
(2)InChI: InChI=1/C6H10O/c1-4-6(7)5(2)3/h1,5-7H,2-3H3
(3)InChIKey: UTIFIONYBLSHIL-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C6H10O/c1-4-6(7)5(2)3/h1,5-7H,2-3H3
(5)Std. InChIKey: UTIFIONYBLSHIL-UHFFFAOYSA-N

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