Basic information
- Name:
2-Butanone,1,3,4-trihydroxy-, (3S)-
- Superlist Name:
- L-Erythrulose
- CAS No.:
533-50-6
- Molecular Structure:
- Formula:
- C4H8O4
- Molecular Weight:
- 120.10392
- Synonyms:
- 2-Butanone,1,3,4-trihydroxy-, (S)-;L-glycero-Tetrulose (7CI,8CI);L-Erythrulose;
- Density:
- 1.42g/cm3
- Boiling Point:
- 349.6 °C at 760 mmHg
- Flash Point:
- 179.4 °C
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Specification
The 2-Butanone,1,3,4-trihydroxy-, (3S)-, with CAS registry number 533-50-6, has the systematic name of (3S)-1,3,4-trihydroxybutan-2-one. Besides this, it is also called L-(+)-erythrulose hydrate. And the chemical formula of this chemical is C4H8O4. Its molecular weight is 120.10392.
Physical properties of 2-Butanone,1,3,4-trihydroxy-, (3S)-: (1)ACD/LogP: -0.98; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 44.76 Å2; (7)Index of Refraction: 1.507; (8)Molar Refractivity: 25.17 cm3; (9)Molar Volume: 84.5 cm3; (10)Polarizability: 9.97×10-24cm3; (11)Surface Tension: 69.1 dyne/cm; (12)Density: 1.42 g/cm3; (13)Flash Point: 179.4 °C; (14)Enthalpy of Vaporization: 68.8 kJ/mol; (15)Boiling Point: 349.6 °C at 760 mmHg; (16)Vapour Pressure: 2.8E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CO)[C@@H](O)CO
(2)InChI: InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1
(3)InChIKey: UQPHVQVXLPRNCX-VKHMYHEABZ
(4)Std. InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1
(5)Std. InChIKey: UQPHVQVXLPRNCX-VKHMYHEASA-N
