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29117-54-2

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Basic Information
CAS No.: 29117-54-2
Name: (S)-1,2-PENTANEDIOL
Article Data: 19
Molecular Structure:
Molecular Structure of 29117-54-2 ((S)-1,2-PENTANEDIOL)
Formula: C5H12O2
Molecular Weight: 104.149
Synonyms: 1,2-Pentanediol,(S)-;1,2-Pentanediol, (S)-(-)- (8CI);(-)-1,2-Pentanediol;(S)-(-)-1,2-Pentanediol;(S)-Pentane-1,2-diol;(2S,4S)-pentane-2,4-diol;2,4-pentanediol, (2S,4S)-;
Density: 0.974 g/cm3
Boiling Point: 199.5 °C at 760 mmHg
Flash Point: 101.7 °C
PSA: 40.46000
LogP: 0.13970
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Specification

The 1,2-Pentanediol,(2S)-, with the CAS registry number 29117-54-2, has the systematic name of (2S,4S)-pentane-2,4-diol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C5H12O2.

The characteristics of 1,2-Pentanediol,(2S)- are as followings: (1)ACD/LogP: -0.35; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 18.46 Å2; (7)Index of Refraction: 1.44; (8)Molar Refractivity: 28.2 cm3; (9)Molar Volume: 106.8 cm3; (10)Polarizability: 11.17×10-24cm3; (11)Surface Tension: 34.7 dyne/cm; (12)Density: 0.974 g/cm3; (13)Flash Point: 101.7 °C; (14)Enthalpy of Vaporization: 50.69 kJ/mol; (15)Boiling Point: 199.5 °C at 760 mmHg; (16)Vapour Pressure: 0.0852 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O[C@@H](C)C[C@@H](O)C
(2)InChI: InChI=1/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3/t4-,5-/m0/s1
(3)InChIKey: GTCCGKPBSJZVRZ-WHFBIAKZBA