-
Name
N-BUTYL-1,1-D2 ALCOHOL
- EINECS
- CAS No. 32586-14-4
- Article Data26
- CAS DataBase
- Density 0.827 g/cm3
- Solubility
- Melting Point
- Formula C4H8D2O
- Boiling Point 117.697 °C at 760 mmHg
- Molecular Weight 76.1069
- Flash Point 35 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Butyl-1,1-d2alcohol (6CI,7CI,8CI);
- PSA 20.23000
- LogP 0.77880
1-Butan-1,1-d2-ol (9CI) Specification
The 1-Butan-1,1-d2-ol (9CI), with the CAS registry number 32586-14-4, is also known as n-Butyl-1,1-d2 Alcohol. This chemical's molecular formula is C4H8D2O and molecular weight is 76.133923556. What's more, its systematic name is called (1,1-2H2)Butan-1-ol.
Physical properties about 1-Butan-1,1-d2-ol (9CI) are: (1) ACD/LogP: 0.84; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.839; (4) ACD/LogD (pH 7.4): 0.839; (5) ACD/BCF (pH 5.5): 2.554; (6) ACD/BCF (pH 7.4): 2.554; (7) ACD/KOC (pH 5.5): 68.101; (8) ACD/KOC (pH 7.4): 68.101; (9) #H bond acceptors: 1; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 20.23 Å2; (13) Index of Refraction: 1.396; (14) Molar Refractivity: 22.115 cm3; (15) Molar Volume: 92.069 cm3; (16) Surface Tension: 26.062 dyne/cm; (17) Density: 0.827 g/cm3; (18) Flash Point: 35 °C; (19) Enthalpy of Vaporization: 43.29 kJ/mol; (20) Boiling Point: 117.697 °C at 760 mmHg; (21) Vapour Pressure: 8.522 mmHg at 25 °C
You can still convert the following datas into molecular structure:
(1) SMILES: [2H]C([2H])(CCC)O
(2) InChI: InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i4D2
(3) InChIKey: LRHPLDYGYMQRHN-APZFVMQVEP
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