-
Name
Ulopterol
- EINECS 207-525-6
- CAS No. 28095-18-3
- Density 1.271 g/cm3
- Solubility
- Melting Point 139-140 °C
- Formula C15H18O5
- Boiling Point 500.5 °C at 760 mmHg
- Molecular Weight 278.305
- Flash Point 188.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 2H-1-Benzopyran-2-one,6-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-, (R)-;Coumarin, 6-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-(8CI);(+)-Ulopterol;6-(2,3-Dihydroxy-3-methylbutyl)-7-methoxycoumarin;Peucedanol methyl ether;Ulopterol;6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one;
- PSA 79.90000
- LogP 1.47590
Peucedanol Specification
The Peucedanol, with the CAS registry number 28095-18-3, has the systematic name of 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-methoxy-2H-chromen-2-one. It is a kind of organics, and should be stored at dry and cool environment. And the molecular formula of the chemical is C15H18O5.
The characteristics of Peucedanol are as followings: (1)ACD/LogP: 0.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.61; (4)ACD/LogD (pH 7.4): 0.61; (5)ACD/BCF (pH 5.5): 1.7; (6)ACD/BCF (pH 7.4): 1.7; (7)ACD/KOC (pH 5.5): 50.84; (8)ACD/KOC (pH 7.4): 50.84; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 72.88 cm3; (15)Molar Volume: 218.8 cm3; (16)Polarizability: 28.89×10-24cm3; (17)Surface Tension: 53.1 dyne/cm; (18)Density: 1.271 g/cm3; (19)Flash Point: 188.3 °C; (20)Enthalpy of Vaporization: 80.99 kJ/mol; (21)Boiling Point: 500.5 °C at 760 mmHg; (22)Vapour Pressure: 7.78E-11 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C/2Oc1cc(OC)c(cc1\C=C\2)C[C@@H](O)C(O)(C)C
(2)InChI: InChI=1/C15H18O5/c1-15(2,18)13(16)7-10-6-9-4-5-14(17)20-12(9)8-11(10)19-3/h4-6,8,13,16,18H,7H2,1-3H3/t13-/m1/s1
(3)InChIKey: BNLKKFPQJANWMM-CYBMUJFWBQ
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