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| CAS No.: | 54397-84-1 |
|---|---|
| Name: | 12(S)-HHT |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C17H28O3 |
| Molecular Weight: | 280.408 |
| Synonyms: | 5,8,10-Heptadecatrienoicacid, 12-hydroxy-, [S-(E,E,Z)]-;(5Z,8E,10E,12S)-12-Hydroxy-5,8,10-heptadecatrienoicacid;12(S)-Hydroxy-5-cis-8-trans,10-trans-heptadecatrienoic acid;12(S)-Hydroxyheptadecatrienoic acid;12-HHT;12-Hydroxyheptadecatrienoic acid;12-L-Hydroxy-5,8,10-heptadecatrienoic acid;12S-Hydroxy-5Z,8E,10E-heptadecatrienoic acid;HHT; |
| Density: | 0.992 g/cm3 |
| Melting Point: | 151.79 (Mean or Weighted MP)oC |
| Boiling Point: | 451.8 °C at 760 mmHg |
| Flash Point: | 241.1 °C |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 11-36/37/38 |
| Safety: | 16-26-36 |
| Transport Information: | UN 1170 3 |
| PSA: | 57.53000 |
| LogP: | 4.24120 |
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Specification
The 5,8,10-Heptadecatrienoicacid, 12-hydroxy-, (5Z,8E,10E,12S)-, with the CAS registry number 54397-84-1, is also known as 12(S)-hydroxy-(5Z,8E,10E)-heptadecatrienoic acid. This chemical's molecular formula is C17H28O3 and molecular weight is 280.4. Its IUPAC name is called 12-hydroxyheptadeca-5,8,10-trienoic acid.
Physical properties of 5,8,10-Heptadecatrienoicacid, 12-hydroxy-, (5Z,8E,10E,12S)-: (1)ACD/LogP: 4.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.48; (4)ACD/LogD (pH 7.4): 1.69; (5)ACD/BCF (pH 5.5): 166.19; (6)ACD/BCF (pH 7.4): 2.65; (7)ACD/KOC (pH 5.5): 790.13; (8)ACD/KOC (pH 7.4): 12.6; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 13; (12)Index of Refraction: 1.506; (13)Molar Refractivity: 84.03 cm3; (14)Molar Volume: 282.5 cm3; (15)Surface Tension: 39 dyne/cm; (16)Density: 0.992 g/cm3; (17)Flash Point: 241.1 °C; (18)Enthalpy of Vaporization: 82.01 kJ/mol; (19)Boiling Point: 451.8 °C at 760 mmHg; (20)Vapour Pressure: 4.64E-10 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may catch fire in contact with air and only need brief contact with an ignition source which has a very low flash point or evolve highly flammable gases in contact with water. Besides, this chemical may cause inflammation to the skin or other mucous membranes. It is highly flammable. In addition, it is irritating to eyes, respiratory system and skin. You should keep away from sources of ignition - No smoking. In case of contact with eyes, you must rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCC(C=CC=CCC=CCCCC(=O)O)O
(2)InChI: InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)
(3)InChIKey: KUKJHGXXZWHSBG-UHFFFAOYSA-N