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| CAS No.: | 89-43-0 |
|---|---|
| Name: | AURANTIOL |
| Molecular Structure: | |
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| Formula: | C18H27NO3 |
| Molecular Weight: | 305.417 |
| Synonyms: | Anthranilicacid, N-(7-hydroxy-3,7-dimethyloctylidene)-, methyl ester (8CI);Aurantiol;Aurantion;Aurantium;Hydroxycitronellal methyl anthranilate;Hydroxycitronellylidene methyl anthranilate;NSC 78483; |
| EINECS: | 201-908-1 |
| Density: | 1.01g/cm3 |
| Boiling Point: | 445.7 °C at 760 mmHg |
| Flash Point: | 223.3 °C |
| PSA: | 58.89000 |
| LogP: | 4.14290 |
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Specification
The Aurantiol, with cas registry number 89-43-0, has the systematic name of methyl 2-{[(1E)-7-hydroxy-3,7-dimethyloctylidene]amino}benzoate. And its IUPAC name is methyl 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]benzoate. Besides this, its other registry number is 61792-01-6.
Physical properties about this chemical are: (1)ACD/LogP: 4.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.38; (4)ACD/LogD (pH 7.4): 4.4; (5)ACD/BCF (pH 5.5): 1248.87; (6)ACD/BCF (pH 7.4): 1306; (7)ACD/KOC (pH 5.5): 5655.77; (8)ACD/KOC (pH 7.4): 5914.52; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 47.89 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 88.89 cm3; (15)Molar Volume: 301.5 cm3; (16)Polarizability: 35.23×10-24cm3; (17)Surface Tension: 34.2 dyne/cm; (18)Enthalpy of Vaporization: 74.16 kJ/mol; (19)Vapour Pressure: 1E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccccc1/N=C/CC(C)CCCC(O)(C)C
(2)InChI: InChI=1/C18H27NO3/c1-14(8-7-12-18(2,3)21)11-13-19-16-10-6-5-9-15(16)17(20)22-4/h5-6,9-10,13-14,21H,7-8,11-12H2,1-4H3/b19-13+
(3)InChIKey: BFBPISPWJZMWJN-CPNJWEJPBU
(4)Std. InChI: InChI=1S/C18H27NO3/c1-14(8-7-12-18(2,3)21)11-13-19-16-10-6-5-9-15(16)17(20)22-4/h5-6,9-10,13-14,21H,7-8,11-12H2,1-4H3/b19-13+
(5)Std. InChIKey: BFBPISPWJZMWJN-CPNJWEJPSA-N