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| CAS No.: | 5877-42-9 |
|---|---|
| Name: | 4-ETHYL-1-OCTYN-3-OL |
| Molecular Structure: | |
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| Formula: | C10H18O |
| Molecular Weight: | 154.252 |
| Synonyms: | 4-Ethyl-1-octyn-3-ol;4-Ethyl-3-hydroxy-1-octyne;Ethyloctynol;NSC 62119; |
| EINECS: | 227-545-9 |
| Density: | 0.878 g/cm3 |
| Melting Point: | 1.9°C (estimate) |
| Boiling Point: | 198.2 °C at 760 mmHg |
| Flash Point: | 76 °C |
| Appearance: | colorless to slightly yellow liquid |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 3267 |
| PSA: | 20.23000 |
| LogP: | 2.19690 |
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Specification
The 1-Octyn-3-ol, 4-ethyl-, with the CAS registry number of 5877-42-9, is also known as 4-Ethyl-3-hydroxy-1-octyne. It belongs to the product categories of Acetylenes; Acetylenic Alcohols & Their Derivatives. Its EINECS registry number is 227-545-9. This chemical's molecular formula is C10H18O and molecular weight is 154.25. What's more, its IUPAC name is 4-Ethyloct-1-yn-3-ol. In addition, it must be stored in airtight containers and placed in a dry, cool place at room temperature. Meanwhile, it should be avoided contact with light.
Physical properties about 1-Octyn-3-ol, 4-ethyl- are: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 106.57; (6)ACD/BCF (pH 7.4): 106.57; (7)ACD/KOC (pH 5.5): 983.98; (8)ACD/KOC (pH 7.4): 983.97; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.455; (14)Molar Refractivity: 47.65 cm3; (15)Molar Volume: 175.6 cm3; (16)Surface Tension: 32.8 dyne/cm; (17)Density: 0.878 g/cm3; (18)Flash Point: 76 °C; (19)Enthalpy of Vaporization: 50.54 kJ/mol; (20)Boiling Point: 198.2 °C at 760 mmHg; (21)Vapour Pressure: 0.0923 mmHg at 25 °C.
Uses of 1-Octyn-3-ol, 4-ethyl-: it is used to produce other chemicals. For example, it is used to produce 4-Ethyl-oct-1-yn-3-one. This reaction needs reagents Jones reagent and SiO2. Meanwhile, it needs solvent CH2Cl2. Other condition of this reaction is reaction time of 5 minutes. The yield is about 71 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: C#CC(O)C(CCCC)CC
(2) InChI: InChI=1/C10H18O/c1-4-7-8-9(5-2)10(11)6-3/h3,9-11H,4-5,7-8H2,1-2H3
(3) InChIKey: CUUQUEAUUPYEKK-UHFFFAOYAE
The toxicity data of 1-Octyn-3-ol, 4-ethyl- is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | 200uL/kg (0.2mL/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | National Technical Information Service. Vol. OTS0535966, |
| rat | LDLo | oral | 2mL/kg (2mL/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0535966, |