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| CAS No.: | 4712-38-3 |
|---|---|
| Name: | BUTANOL-D1 |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C4H9DO |
| Molecular Weight: | 75.1149 |
| Synonyms: | 1-Butanol-O-d; |
| EINECS: | 225-201-2 |
| Density: | 0.805 g/cm3 |
| Melting Point: | -89.5oC |
| Boiling Point: | 117.697 °C at 760 mmHg |
| Flash Point: | 35 °C |
| Solubility: | slightly soluble in Water |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xn,  F
|
| Risk Codes: | 10-22-37/38-41-67 |
| Safety: | 13-26-37/39-46-7/9 |
| Transport Information: | UN 1120 |
| PSA: | 20.23000 |
| LogP: | 0.77880 |
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Specification
The 1-Butanol-d (9CI), with the CAS registry number of 4712-38-3, is also known as 1-Butanol-O-d. Its EINECS registry number is 225-201-2. This chemical's molecular formula is C4H9DO and molecular weight is 75.13. What's more, its IUPAC name is 1-Deuteriooxybutane. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with oxidant, air, heat source, alkali metal, sparkle, flame or copper.
Physical properties about 1-Butanol-d (9CI) are: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 2.72; (6)ACD/BCF (pH 7.4): 2.72; (7)ACD/KOC (pH 5.5): 71.3; (8)ACD/KOC (pH 7.4): 71.3; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.395; (14)Molar Refractivity: 22.11 cm3; (15)Molar Volume: 92 cm3; (16)Polarizability: 8.76×10-24 cm3; (17)Surface Tension: 26 dyne/cm; (18)Density: 0.816 g/cm3; (19)Flash Point: 35 °C; (20)Enthalpy of Vaporization: 43.29 kJ/mol; (21)Boiling Point: 117.7 °C at 760 mmHg; (22)Vapour Pressure: 8.52 mmHg at 25 °C.
Preparation of 1-Butanol-d (9CI): this chemical is prepared by reaction of Butyloxy(diphenyl)-λ6-sulfanenitrile. This reaction needs reagents D2O and CD3CN. Meanwhile, it needs solvent Phosphate buffer. And reaction pH value is 6.1. The reaction time is 45 minutes with reaction temperature of 20 °C. The yield is about 99 %.
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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 respiratory system and skin. Keep it away from food, drink and animal feeding stuffs. If it contacts with eyes, rinse immediately with plenty of water and seek medical advice. As it is harmful if swallowed, you have to seek medical advice immediately and show this container or label. Wear suitable gloves and eye/face protection in case of risk of serious damage. Besides, this chemical is highly flammable, and it must be stored in airtight containers and placed in a well-ventilated place. Additionally, vapours may cause drowsiness and dizziness.
You can still convert the following datas into molecular structure:
(1) SMILES: [2H]OCCCC
(2) InChI: InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i5D
(3) InChIKey: LRHPLDYGYMQRHN-UICOGKGYEO