-
Name
1,4-Butanediol, monomethanesulfonate
- EINECS
- CAS No. 42729-95-3
- Article Data4
- CAS DataBase
- Density 1.237 g/cm3
- Solubility
- Melting Point
- Formula C5H12O4S
- Boiling Point 331.611 °C at 760 mmHg
- Molecular Weight 168.214
- Flash Point 154.353 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 4-Hydroxybutyl methanesulfonate;4-Methylsulfonyloxybutan-1-ol;4-Methanesulfonyloxybutanol;1,4-Butanediolmonomethylsulfonsaeure ester [German];
- PSA 71.98000
- LogP 0.81590
1,4-Butanediol, monomethanesulfonate Specification
The 1,4-Butanediol, monomethanesulfonate, with the CAS registry number 42729-95-3, is also known as 4-Methanesulfonyloxybutanol. It belongs to the classification code Mutation data. This chemical's molecular formula is C5H12O4S and molecular weight is 168.05. What's more, both its IUPAC name and systematic name are the same which is called 4-Hydroxybutyl methanesulfonate.
Physical properties about 1,4-Butanediol, monomethanesulfonate are: (1)ACD/LogP: -0.676; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.68; (4)ACD/LogD (pH 7.4): -0.68; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 10.21; (8)ACD/KOC (pH 7.4): 10.21; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 71.98 Å2; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 37.286 cm3; (15)Molar Volume: 135.97 cm3; (16)Polarizability: 14.781×10-24cm3; (17)Surface Tension: 44.237 dyne/cm; (18)Density: 1.237 g/cm3; (19)Flash Point: 154.353 °C; (20)Enthalpy of Vaporization: 66.545 kJ/mol; (21)Boiling Point: 331.611 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(OCCCCO)C
(2) InChI: InChI=1S/C5H12O4S/c1-10(7,8)9-5-3-2-4-6/h6H,2-5H2,1H3
(3) InChIKey: GGASLDTWAZHIGF-UHFFFAOYSA-N
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