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| CAS No.: | 999-40-6 |
|---|---|
| Name: | FEMA 2774 |
| Molecular Structure: | |
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| Formula: | C14H24O2 |
| Molecular Weight: | 224.343 |
| Synonyms: | Butanoicacid, (2Z)-3,7-dimethyl-2,6-octadienyl ester (9CI);Butanoic acid,3,7-dimethyl-2,6-octadienyl ester, (Z)-;Butyric acid,3,7-dimethyl-2,6-octadienyl ester, (Z)- (8CI);2,6-Octadien-1-ol,3,7-dimethyl-, butyrate, (Z)- (8CI);Nerol butyrate;Neryl butanoate;Nerylbutyrate;Neryl n-butyrate; |
| EINECS: | 213-660-1 |
| Density: | 0.897 g/cm3 |
| Boiling Point: | 299.9 °C at 760 mmHg |
| Flash Point: | 99.4 °C |
| PSA: | 26.30000 |
| LogP: | 4.02240 |
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- Total:22 Page 1 of 1 1
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Specification
The Neryl butyrate with the cas number 999-40-6 is also called Butanoic acid,(2Z)-3,7-dimethyl-2,6-octadien-1-yl ester. The IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl] butanoate. Its EINECS registry number is 213-660-1. The molecular formula is C14H24O2. This chemical belongs to the following product categories: (1)Alphabetical Listings; (2)Flavors and Fragrances; (3)M-N.
The properties of the chemical 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): 4974.8; (6)ACD/BCF (pH 7.4): 4974.8; (7)ACD/KOC (pH 5.5): 15407.94; (8)ACD/KOC (pH 7.4): 15407.94; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 68.48 cm3; (15)Molar Volume: 249.9 cm3; (16)Polarizability: 27.14×10-24cm3; (17)Surface Tension: 29.1 dyne/cm; (18)Enthalpy of Vaporization: 53.99 kJ/mol; (19)Vapour Pressure: 0.00116 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC\C=C(/CC/C=C(\C)C)C)CCC
(2)InChI: InChI=1/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10-
(3)InChIKey: ZSBOMYJPSRFZAL-RAXLEYEMBV