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Pentanoic acid, 5-[(3aS,4R,5R,6aS)-hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octenyl]-2(1H)-pentalenylidene]-,(5E)-

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Pentanoic acid, 5-[(3aS,4R,5R,6aS)-hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octenyl]-2(1H)-pentalenylidene]-,(5E)-

EINECS 636-209-4
CAS No. 69552-46-1 Density 1.177 g/cm3
PSA 77.76000 LogP 4.07210
Solubility N/A Melting Point 65-67℃
Formula C21H34O4 Boiling Point 514.8 °C at 760 mmHg
Molecular Weight 350.499 Flash Point 279.2 °C
Transport Information N/A Appearance N/A
Safety 22-36 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 69552-46-1 (CARBACYCLIN) Hazard Symbols HarmfulXn
Synonyms

Pentanoicacid, 5-[hexahydro-5-hydroxy-4-(3-hydroxy-1-octenyl)-2(1H)-pentalenylidene]-,[3aS-[2E,3aa,4a(1E,3R*),5b,6aa]]-;(+)-Carbacyclin;(5E)-6a-Carbaprostaglandin I2;5(E)-Carbacyclin;Carba-PGI2;Carbacyclin;Carbaprostacyclin;Carboprostacyclin;

Article Data 22

Pentanoic acid, 5-[(3aS,4R,5R,6aS)-hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octenyl]-2(1H)-pentalenylidene]-,(5E)- Specification

This chemical is called Pentanoic acid, 5-[(3aS,4R,5R,6aS)-hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octenyl]-2(1H)-pentalenylidene]-,(5E)-, and it's also named as Carboprostacyclin. With the molecular formula of C21H34O4,  its classification codes are Hematologic Agents; Platelet Aggregation Inhibitors. The CAS registry number of this chemical is 69552-46-1. Additionally, this chemical should be sealed in the cool and dry place, away from oxides.

Other characteristics of the Pentanoic acid, 5-[(3aS,4R,5R,6aS)-hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octenyl]-2(1H)-pentalenylidene]-,(5E)- can be summarised as followings: (1)ACD/LogP: 3.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 1.05; (5)ACD/BCF (pH 5.5): 54.63; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 359.63; (8)ACD/KOC (pH 7.4): 5.75; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 103.28 cm3; (15)Molar Volume: 297.5 cm3; (16)Polarizability: 40.94×10-24cm3; (17)Surface Tension: 60.4 dyne/cm; (18)Density: 1.177 g/cm3; (19)Flash Point: 279.2 °C; (20)Enthalpy of Vaporization: 90.53 kJ/mol; (21)Boiling Point: 514.8 °C at 760 mmHg; (22)Vapour Pressure: 9.46E-13 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(O)CCC/C=C1/C[C@@H]2[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]2C1
2.InChI: InChI=1/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b11-10+,15-7+/t16-,17-,18+,19-,20+/m0/s1
3.InChIKey: XZFRIPGNUQRGPI-WBQKLGIQBY

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