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Nerolidol

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Name

Nerolidol

EINECS 230-597-5
CAS No. 7212-44-4 Density 0.87 g/cm3
PSA 20.23000 LogP 4.39630
Solubility Soluble in ethanol, propylene glycol, the majority of volatile oil and mineral oil, insoluble in glycerol Melting Point -75 °C
Formula C15H26O Boiling Point 275.999 °C at 760 mmHg
Molecular Weight 222.371 Flash Point 109.916 °C
Transport Information N/A Appearance Clear slightly yellow liquid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 7212-44-4 (Nerolidol) Hazard Symbols IrritantXi
Synonyms

3-Hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene;Nerolidol;1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-;

Article Data 20

Nerolidol Consensus Reports

NEROLIDOL is reported in EPA TSCA Inventory.

Nerolidol Specification

Nerolidol is an organic compound with the formula C15H26O, and its systematic name is the same with the product name. With the CAS registry number 7212-44-4, it is also named as Nerolidol. It belongs to the product categories of Biochemistry; Terpenes; Terpenes (Others). Its EINECS number is 230-597-5. In addition, the molecular weight is 222.37. This chemical should be sealed and stored in a cool and dry place. It is mainly used to prepare essence. It is an important pharmaceutical intermediate and can used to synthetize isophytol. It also can be used as senior spices in cosmetics.

Physical properties of Nerolidol are: (1)ACD/LogP: 4.682; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.68; (4)ACD/LogD (pH 7.4): 4.68; (5)ACD/BCF (pH 5.5): 2127.87; (6)ACD/BCF (pH 7.4): 2127.87; (7)ACD/KOC (pH 5.5): 8389.57; (8)ACD/KOC (pH 7.4): 8389.57; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.48; (14)Molar Refractivity: 72.569 cm3; (15)Molar Volume: 255.616 cm3; (16)Polarizability: 28.769×10-24cm3; (17)Surface Tension: 29.66 dyne/cm; (18)Density: 0.87 g/cm3; (19)Flash Point: 109.916 °C; (20)Enthalpy of Vaporization: 59.725 kJ/mol; (21)Boiling Point: 275.999 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(\C=C)(CCC=C(CC/C=C(\C)C)C)C
(2)Std. InChI: InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3
(3)Std. InChIKey: FQTLCLSUCSAZDY-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 15gm/kg (15000mg/kg)   Toksikologicheskii Vestnik. Vol. (3), Pg. 31, 1993.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 887, 1975.
rat LD50 oral > 5gm/kg (5000mg/kg)   United States Patent Document. Vol. #5116602.

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