CAS No.818-72-4,1-Octyn-3-ol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	818-72-4
Name:	1-Octyn-3-ol
Article Data:	41

Formula:	C₈H₁₄O
Molecular Weight:	126.199
Synonyms:	(RS)-1-Octyn-3-ol;1-Ethynyl-1-hexanol;3-Hydroxyoct-1-yne;
EINECS:	212-455-4
Density:	0.887 g/cm³
Melting Point:	-60 °C
Boiling Point:	169.6 °C at 760 mmHg
Flash Point:	63.9 °C
Solubility:	water: 3.4 g/L (20 °C)
Appearance:	clear colorless to yellowish liquid
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38-20/21/22
Safety:	36/37-37/39-26-36

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of 1-Octyn-3-ol is oct-1-yn-3-ol. With the CAS registry number 818-72-4, it is also named as Oct-1-yne-3-ol. The product's categories are Heterocyclic / Aliphatic Series; Acetylenes; Acetylenic Alcohols & Their Derivatives; Alkynes; Organic Building Blocks; Terminal. It is clear colorless to yellowish liquid which is stable under normal temperatures and pressures, but incompatible with strong oxidizing agent, acid chloride, acid anhydride. Additioanlly, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.09; (4)ACD/LogD (pH 7.4): 2.09; (5)ACD/BCF (pH 5.5): 22.9; (6)ACD/BCF (pH 7.4): 22.9; (7)ACD/KOC (pH 5.5): 327.3; (8)ACD/KOC (pH 7.4): 327.3; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.452; (13)Molar Refractivity: 38.43 cm³; (14)Molar Volume: 142.2 cm³; (15)Polarizability: 15.23×10^-24 cm³; (16)Surface Tension: 34 dyne/cm; (17)Enthalpy of Vaporization: 47.27 kJ/mol; (18)Vapour Pressure: 0.496 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 126.104465; (21)MonoIsotopic Mass: 126.104465; (22)Topological Polar Surface Area: 20.2; (23)Heavy Atom Count: 9; (24)Complexity: 98.4.

Preparation of 1-Octyn-3-ol: It can be obtained by hexanal and ethyne. This reaction needs reagent NaNH₂, liq. NH₃ and Fe(NO₃)₃.

Uses of 1-Octyn-3-ol: It can react with formaldehyde to get nona-1,2-dien-4-ol. This reaction needs reagent iPr₂NH, CuBr and solvent dioxane.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:C#CC(O)CCCCC
2. InChI:InChI=1/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3
3. InChIKey:VUGRNZHKYVHZSN-UHFFFAOYAA

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	460mg/kg (460mg/kg)		Therapie. Vol. 11, Pg. 692, 1956.