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| CAS No.: | 7212-44-4 |
|---|---|
| Name: | Nerolidol |
| Molecular Structure: | |
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|
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| Formula: | C15H26O |
| Molecular Weight: | 222.371 |
| Synonyms: | 3-Hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene;Nerolidol;1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-; |
| EINECS: | 230-597-5 |
| Density: | 0.87 g/cm3 |
| Melting Point: | -75 °C |
| Boiling Point: | 275.999 °C at 760 mmHg |
| Flash Point: | 109.916 °C |
| Solubility: | Soluble in ethanol, propylene glycol, the majority of volatile oil and mineral oil, insoluble in glycerol |
| Appearance: | Clear slightly yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 20.23000 |
| LogP: | 4.39630 |
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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. |