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CAS No.: | 68907-79-9 |
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Name: | PENTENOMYCIN I,(+)- |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C6H8O4 |
Molecular Weight: | 144.127 |
Synonyms: | 2-Cyclopenten-1-one,4,5-dihydroxy-5-(hydroxymethyl)-, cis- (9CI);2-Cyclopenten-1-one, 4,5-dihydroxy-5-(hydroxymethyl)-,cis-(?à)-;(?à)-Pentenomycin I;NSC 306405; |
Density: | 1.61 g/cm3 |
Boiling Point: | 349.2 °C at 760 mmHg |
Flash Point: | 179.2 °C |
PSA: | 77.76000 |
LogP: | -1.79040 |
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This chemical is called 2-Cyclopenten-1-one,4,5-dihydroxy-5-(hydroxymethyl)-, (4R,5R)-rel-, and its systematic name is 4,5-Dihydroxy-5-(hydroxymethyl)cyclopent-2-en-1-one. With the molecular formula of C6H8O4, its molecular weight is 144.13. The CAS registry number of the chemical is 68907-79-9.
Other characteristics of 2-Cyclopenten-1-one,4,5-dihydroxy-5-(hydroxymethyl)-, (4R,5R)-rel- can be summarised as followings: (1)ACD/LogP: -1.92; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 44.76 Å2; (7)Index of Refraction: 1.636; (8)Molar Refractivity: 32.1 cm3; (9)Molar Volume: 89.4 cm3; (10)Polarizability: 12.72×10-24cm3; (11)Surface Tension: 94.1 dyne/cm; (12)Density: 1.61 g/cm3; (13)Flash Point: 179.2 °C; (14)Enthalpy of Vaporization: 68.75 kJ/mol; (15)Boiling Point: 349.2 °C at 760 mmHg; (16)Vapour Pressure: 2.89E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C1\C=C/C(O)C1(O)CO
2.InChI: InChI=1/C6H8O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,4,7-8,10H,3H2
3.InChIKey: NCKMZWFKQTWDTD-UHFFFAOYAI
4.Std. InChI: InChI=1S/C6H8O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,4,7-8,10H,3H2
5.Std. InChIKey: NCKMZWFKQTWDTD-UHFFFAOYSA-N