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CAS No.: | 28645-51-4 |
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Name: | AMBRETTOLIDE |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C16H28O2 |
Molecular Weight: | 252.397 |
Synonyms: | 9-Hexadecenoic acid, 16-hydroxy-, o-lactone;D9-Isoambrettolic acid, lactone (6CI);Isoambrettolide;NSC 31697;FEMA No. 2555;Omega-6-Hexadecenlactone; |
EINECS: | 249-120-7 |
Density: | 0.893 g/cm3 |
Boiling Point: | 399.2 °C at 760 mmHg |
Flash Point: | 168.2 °C |
Solubility: | 15μg/L at 25℃ |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26-36 |
PSA: | 26.30000 |
LogP: | 4.78060 |
The Oxacycloheptadec-10-en-2-one, with the CAS registry number 2867-63-2, is also known as 9-Hexadecenoic acid, 16-hydroxy-, o-lactone. Its EINECS number is 249-120-7. This chemical's molecular formula is C16H28O2 and formula weight is 252.39. What's more, its IUPAC name is (10Z)-1-oxacycloheptadec-10-en-2-one.
Physical properties of Oxacycloheptadec-10-en-2-one are: (1)ACD/LogP: 5.52; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.52; (4)ACD/BCF (pH 5.5): 9169.63; (5)ACD/KOC (pH 5.5): 23869.37; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 26.3 Å2; (10)Index of Refraction: 1.444; (11)Molar Refractivity: 75.12 cm3; (12)Molar Volume: 282.4 cm3; (13)Surface Tension: 28.8 dyne/cm; (14)Density: 0.893 g/cm3; (15)Flash Point: 168.2 °C; (16)Enthalpy of Vaporization: 64.99 kJ/mol; (17)Boiling Point: 399.2 °C at 760 mmHg; (18)Vapour Pressure: 1.39E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by 7-Hexadecin-16-olid. This reaction will need reagent quinoline, H2 and solvent cyclohexane with the reaction time of 30 min. It will also need catalyst 5%Pd/Lindlar. The yield is about 100%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CCCC=CCCCCCCOC(=O)CCC1
(2)Isomeric SMILES: C1CCC/C=C\CCCCCCOC(=O)CCC1
(3)InChI: InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2/b3-1-
(4)InChIKey: QILMAYXCYBTEDM-IWQZZHSRSA-N