Basic information
- Name:
Ethanone,1-[(3R,3aR,7R,8aS)-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl]-
- Superlist Name:
- Acetyl cedrene
- CAS No.:
32388-55-9
- Molecular Structure:
![Molecular Structure of 32388-55-9 (Ethanone,1-[(3R,3aR,7R,8aS)-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl]-)](http://www.lookchem.com/300w/2010/0620/32388-55-9.jpg)
- Formula:
- C17H26O
- Molecular Weight:
- 246.39
- Deleted CAS:
- 126239-49-4
- Synonyms:
- Ethanone,1-(2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl)-,[3R-(3a,3ab,7b,8aa)]-;1H-3a,7-Methanoazulene,ethanone deriv.;Acetyl-a-cedrene;Lixetone;Vertofix;
- EINECS:
- 251-020-3
- Density:
- 1 g/cm3
- Boiling Point:
- 340.6 °C at 760 mmHg
- Flash Point:
- 142.8 °C
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Specification
The Methyl cedryl ketone is an organic compound with the formula C17H26O. The systematic name of this chemical is 1-cedr-8-en-9-ylethanone. With the CAS registry number 32388-55-9, it is also named as 9-Acetyl-8-cedrene. The product's categories are Organics; Alphabetical Listings; Essential Oils Flavors and Fragrances; Flavors and Fragrances; M-N. Besides, it is used as ingredients of all kinds of green fragrant, woody, incense and moss green.
Physical properties about Methyl cedryl ketone are: (1)ACD/LogP: 5.17; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.17; (4)ACD/LogD (pH 7.4): 5.17; (5)ACD/BCF (pH 5.5): 4976.54; (6)ACD/BCF (pH 7.4): 4976.54; (7)ACD/KOC (pH 5.5): 15411.8; (8)ACD/KOC (pH 7.4): 15411.8; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 17.07 Å2; (12)Index of Refraction: 1.517; (13)Molar Refractivity: 74.14 cm3; (14)Molar Volume: 245 cm3; (15)Polarizability: 29.39×10-24cm3; (16)Surface Tension: 34.5 dyne/cm; (17)Density: 1 g/cm3; (18)Flash Point: 142.8 °C; (19)Enthalpy of Vaporization: 58.42 kJ/mol; (20)Boiling Point: 340.6 °C at 760 mmHg; (21)Vapour Pressure: 8.49E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)C=1C[C@]23C[C@@H](C=1C)C(C)(C)[C@@H]3CC[C@H]2C
(2)InChI: InChI=1/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3/t10-,14+,15+,17+/m1/s1
(3)InChIKey: YBUIAJZFOGJGLJ-SWRJLBSHBC
(4)Std. InChI: InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3/t10-,14+,15+,17+/m1/s1
(5)Std. InChIKey: YBUIAJZFOGJGLJ-SWRJLBSHSA-N