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13345-51-2

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Basic Information
CAS No.: 13345-51-2
Name: PROSTAGLANDIN B1
Article Data: 2
Molecular Structure:
Molecular Structure of 13345-51-2 (PROSTAGLANDIN B1)
Formula: C20H32O4
Molecular Weight: 336.472
Synonyms: 9-Oxo-15S-hydroxy-8(12),13E-prostadienoic acid;
EINECS: 234-237-8
Density: 1.101 g/cm3
Boiling Point: 531.4 °C at 760 mmHg
Flash Point: 289.2 °C
Safety: 22-24/25
PSA: 74.60000
LogP: 4.56850
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Specification

The Prosta-8(12),13-dien-1-oicacid, 15-hydroxy-9-oxo-, (13E,15S)-, with the CAS registry number of 13345-51-2, is also known as 9-Oxo-15S-hydroxy-8(12),13E-prostadienoic acid. Its EINECS registry number is 234-237-8. Its molecular formula is C20H32O4 and molecular weight is 336.47. What's more, its IUPAC name is 7-[2-[(E,3S)-3-Hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoic acid. It is used as biochemical research.

Physical properties about the Prosta-8(12),13-dien-1-oicacid, 15-hydroxy-9-oxo-, (13E,15S)- are: (1)ACD/LogP: 3.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 0.96; (5)ACD/BCF (pH 5.5): 46.66; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 321.53; (8)ACD/KOC (pH 7.4): 5.15; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)Polar Surface Area: 52.6 Å2; (12)Index of Refraction: 1.549; (13)Molar Refractivity: 97.24 cm3; (14)Molar Volume: 305.5 cm3; (15)Surface Tension: 49.8 dyne/cm; (16)Density: 1.101 g/cm3; (17)Flash Point: 289.2 °C; (18)Enthalpy of Vaporization: 92.81 kJ/mol; (19)Boiling Point: 531.4 °C at 760 mmHg; (20)Vapour Pressure: 1.65E-13 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
The dust of this chemical can not be breathed. And you should avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1/C(=C(/C=C/[C@@H](O)CCCCC)CC1)CCCCCCC(=O)O
(2) InChI: InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1
(3) InChIKey: YBHMPNRDOVPQIN-VSOYFRJCBF