Name: AMBRETTOLIDE
SKU: 28645-51-4

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Basic Information

Molecular Structure:
CAS No.:	28645-51-4
Name:	AMBRETTOLIDE
Article Data:	10

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

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Specification

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