Benthamic acid supplier | CasNO.13849-91-7

Name
POMOLIC ACID
EINECS
CAS No. 13849-91-7
Article Data13
CAS DataBase
Density 1.14 g/cm³
Solubility
Melting Point 297-299 °C(Solv: chloroform (67-66-3); methanol (67-56-1))
Formula C₃₀H₄₈O₄
Boiling Point 586.2 °C at 760 mmHg
Molecular Weight 472.709
Flash Point 322.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (1R,2R,4aS,6aS,6aS,6bR,8aS,10S,12aS,14bR)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;Urs-12-en-28-oic acid, 3,19-dihydroxy-, (3beta)-;(1R,2R,4aS,6aS,6aS,6bR,10S,12aS,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;Pomolic acid;Urs-12-en-28-oic acid,3,19-dihydroxy-,(3a)-;Urs-12-en-28-oic acid, 3,19-dihydroxy-, (3.beta.)-;Randialic acid A;
PSA 77.76000
LogP 6.20440

Benthamic acid Specification

The Benthamic acid, with CAS registry number 13849-91-7, belongs to the following product category: Miscellaneous Natural Products. It has the systematic name of (3β)-3,19-dihydroxyurs-12-en-28-oic acid. Besides this, it is also called Pomolic acid. And the chemical formula of this chemical is C₃₀H₄₈O₄.

Physical properties of Benthamic acid: (1)ACD/LogP: 7.40; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.33; (4)ACD/LogD (pH 7.4): 4.53; (5)ACD/BCF (pH 5.5): 20996.82; (6)ACD/BCF (pH 7.4): 331.84; (7)ACD/KOC (pH 5.5): 21428.8; (8)ACD/KOC (pH 7.4): 338.67; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 135.08 cm³; (15)Molar Volume: 412.7 cm³; (16)Polarizability: 53.55×10^-24cm³; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.14 g/cm³; (19)Flash Point: 322.4 °C; (20)Enthalpy of Vaporization: 100.51 kJ/mol; (21)Boiling Point: 586.2 °C at 760 mmHg; (22)Vapour Pressure: 3.49E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@]54CC[C@@]3(/C(=C\C[C@H]1[C@]3(CC[C@@H]2[C@]1(C)CC[C@H](O)C2(C)C)C)[C@@H]4[C@@](O)(C)[C@H](C)CC5)C
(2)InChI: InChI=1/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1
(3)InChIKey: ZZTYPLSBNNGEIS-OPAXANQDBW
(4)Std. InChI: InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1
(5)Std. InChIKey: ZZTYPLSBNNGEIS-OPAXANQDSA-N

Product Name

POMOLIC ACID

Benthamic acid Specification

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