Urs-12-en-28-oic acid,3-hydroxy-, methyl ester, (3β)- supplier

Name
URSOLIC ACID METHYL ESTER
EINECS 250-953-3
CAS No. 32208-45-0
Article Data63
CAS DataBase
Density 1.07 g/cm ³
Solubility
Melting Point 286 °C
Formula C₃₁H₅₀O₃
Boiling Point 526.1 °C at 760 mmHg
Molecular Weight 470.736
Flash Point 190.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Urs-12-en-28-oicacid, 3β-hydroxy-, methyl ester(6CI,7CI,8CI);Methyl ursolate;Ursolic acid methyl ester;
PSA 46.53000
LogP 7.17790

Urs-12-en-28-oic acid,3-hydroxy-, methyl ester, (3β)- Specification

The Urs-12-en-28-oic acid,3-hydroxy-, methyl ester, (3β)-, with the CAS registry number 32208-45-0, is also known as 3β-Hydroxy-urs-12-en-28-oic acid methyl ester. It belongs to the product category of Tri-Terpenoids. Its EINECS registry number is 250-953-3. This chemical's molecular formula is C₃₁H₅₀O₃ and molecular weight is 470.73. Its systematic name is called methyl (3β)-3-hydroxyurs-12-en-28-oate.

Physical properties of Urs-12-en-28-oic acid,3-hydroxy-, methyl ester, (3β)-: (1)ACD/LogP: 9.47; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.47; (4)ACD/LogD (pH 7.4): 9.47; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 3390642.75; (8)ACD/KOC (pH 7.4): 3390642.75; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.54; (13)Molar Refractivity: 138.35 cm³; (14)Molar Volume: 440.5 cm³; (15)Surface Tension: 41.7 dyne/cm; (16)Density: 1.06 g/cm³; (17)Flash Point: 192.2 °C; (18)Enthalpy of Vaporization: 92.51 kJ/mol; (19)Boiling Point: 529.2 °C at 760 mmHg; (20)Vapour Pressure: 2.08E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)[C@@]54[C@H](/C3=C/C[C@H]1[C@](CC[C@@H]2[C@]1(C)CC[C@H](O)C2(C)C)(C)[C@]3(C)CC4)[C@@H](C)[C@H](C)CC5
(2)InChI: InChI=1/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1
(3)InChIKey: YCBSMEKEDOHEQI-QHQGJMPNBL

Product Name

URSOLIC ACID METHYL ESTER

Urs-12-en-28-oic acid,3-hydroxy-, methyl ester, (3β)- Specification

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