CAS No.515-03-7,Sclareol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	515-03-7
Name:	Sclareol
Article Data:	9

Formula:	C₂₀H₃₆O₂
Molecular Weight:	308.505
Synonyms:	1-Naphthalenepropanol,a-ethenyldecahydro-2-hydroxy-a,2,5,5,8a-pentamethyl-,[1R-[1a(R*),2b,4ab,8aa]]-;Labd-14-ene-8,13-diol, (13R)- (8CI);Sclareol (6CI);
EINECS:	208-194-0
Density:	0.954 g/cm³
Melting Point:	95-100 °C
Boiling Point:	398.265 °C at 760 mmHg
Flash Point:	169.112 °C
Appearance:	white fine powder
PSA:	40.46000
LogP:	4.69720

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Specification

The Sclareol, with the CAS registry number 886030-32-6, is also known as Labd-14-ene-8,13-diol, (13R)-. It belongs to the product categories of Organics; Natural Plant Extract; Flavors & Fragrances. Its EINECS registry number is 208-194-0. This chemical's molecular formula is C₂₀H₃₆O₂ and molecular weight is 308.50. What's more, both its IUPAC name and systematic name are the same which is called (1R,2R,4aS,8aS)-1-[(3R)-3-Hydroxy-3-methyl-4-penten-1-yl]-2,5,5,8a-tetramethyldecahydro-2-naphthalenol. It is a fragrant chemical compound found in clary sage, from which it derives its name. It is classified as a bicyclic diterpene alcohol. This chemical is an amber colored solid with a sweet, balsamic scent. Sclareol is used as a fragrance in cosmetics and perfumes and as flavoring in food. The product and other similar substances may be prepared from sclareolide. It is also able to kill human leukemic cells and colon cancer cells by apoptosis.

Physical properties about Sclareol are: (1)ACD/LogP: 5.233; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.23; (4)ACD/LogD (pH 7.4): 5.23; (5)ACD/BCF (pH 5.5): 5585.60; (6)ACD/BCF (pH 7.4): 5585.60; (7)ACD/KOC (pH 5.5): 16739.59; (8)ACD/KOC (pH 7.4): 16739.59; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 40.46 Å²; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 93.388 cm³; (15)Molar Volume: 323.247 cm³; (16)Polarizability: 37.022×10^-24cm³; (17)Surface Tension: 35.518 dyne/cm; (18)Density: 0.954 g/cm³; (19)Flash Point: 169.112 °C; (20)Enthalpy of Vaporization: 75.002 kJ/mol; (21)Boiling Point: 398.265 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Uses of Sclareol: (1) it is used for flavor, spices, tobacco, cosmetics, health food, food additives; (2) it is used to produce other chemicals. For example, it can react with acetyl chloride to get (13R)-8,13-diacetoxy-labd-14-ene. This reaction needs reagent PhNMe₂ at temperature of 25 °C. The reaction time is 12 hours. The yield is 98 %.

Sclareol can react with acetyl chloride to get (13R)-8,13-diacetoxy-labd-14-ene.

You can still convert the following datas into molecular structure:
(1) SMILES: O[C@@]1(CC[C@@H]2[C@]([C@H]1CC[C@@](O)(\C=C)C)(C)CCCC2(C)C)C
(2) InChI: InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
(3) InChIKey: XVULBTBTFGYVRC-HHUCQEJWSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)		Food and Chemical Toxicology. Vol. 30, Pg. 115S, 1992.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Food and Chemical Toxicology. Vol. 30, Pg. 115S, 1992.