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CAS No.: | 42890-76-6 |
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Name: | (S)-1,2,4-Butanetriol |
Article Data: | 90 |
Molecular Structure: | |
Formula: | C4H10O3 |
Molecular Weight: | 106.122 |
Synonyms: | 1,2,4-Butanetriol,(S)-;(-)-(S)-1,2,4-Butanetriol;(-)-1,2,4-Butanetriol;(2S)-Butane-1,2,4-triol;(S)-(-)-Butane-1,2,4-triol;(S)-1,2,4-Butanetriol;(2S)-butane-1,2,4-triol;1,2,4-butanetriol, (2S)-; |
EINECS: | -0 |
Density: | 1.213 g/cm3 |
Boiling Point: | 303.9 °C at 760 mmHg |
Flash Point: | 153.9 °C |
Solubility: | soluble in water |
Hazard Symbols: | F,Xn |
Risk Codes: | 36/37/38-41-20/21/22-11 |
Safety: | 23-24/25 |
PSA: | 60.69000 |
LogP: | -1.27800 |
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The (S)-1,2,4-Butanetriol, with the CAS registry number 42890-76-6, has the systematic name of (2S)-butane-1,2,4-triol. It is a kind of clear colorless viscous liquid, and belongs to the following product categories: Chiral Building Blocks; Simple Alcohols (Chiral); Synthetic Organic Chemistry; Chiral Building Blocks; Organic Building Blocks; Polyols. And the molecular formula of this chemical is C4H10O3. What's more, it should be stored at 2-8 °C.
The physical properties of (S)-1,2,4-Butanetriol are as followings: (1)ACD/LogP: -2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.09; (4)ACD/LogD (pH 7.4): -2.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.75; (8)ACD/KOC (pH 7.4): 1.75; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 25.14 cm3; (15)Molar Volume: 87.4 cm3; (16)Polarizability: 9.96×10-24cm3; (17)Surface Tension: 55.6 dyne/cm; (18)Density: 1.213 g/cm3; (19)Flash Point: 153.9 °C; (20)Enthalpy of Vaporization: 63.12 kJ/mol; (21)Boiling Point: 303.9 °C at 760 mmHg; (22)Vapour Pressure: 8.63E-05 mmHg at 25°C.
You should be cautious while dealing with this chemical: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer), and avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: OCC[C@H](O)CO
(2)InChI: InChI=1/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m0/s1
(3)InChIKey: ARXKVVRQIIOZGF-BYPYZUCNBX