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| CAS No.: | 1231-75-0 |
|---|---|
| Name: | (+)-Dehydroabietic acid |
| Molecular Structure: | |
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| Formula: | C20H28O2 |
| Molecular Weight: | 300.441 |
| Synonyms: | 5b-Podocarpa-8,11,13-trien-15-oicacid, 13-isopropyl- (7CI,8CI);1-Phenanthrenecarboxylicacid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1a,4ab,10ab)]- (9CI); |
| Density: | 1.059 g/cm3 |
| Melting Point: | 166-168 °C |
| Boiling Point: | 425.085 °C at 760 mmHg |
| Flash Point: | 202.504 °C |
| PSA: | 37.30000 |
| LogP: | 4.90490 |
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- 74383-48-5
Δ6-6-hydroxy-5βH-dehydroabietic acid (18-6)-lactone
A
- 1231-75-0
6-hydroxy-5βH-abieta-6,8,11,13-tetraen-18-oic acid
B
- 74430-73-2
6β-hydroxy-5βH-abieta-8,11,13-trien-18-oic acid 18,6β-lactone
C
- 74383-49-6
6α-hydroxy-5βH-abieta-8,11,13-trien-18-oic acid 18,6α-lactone
| Conditions | Yield |
|---|---|
| With hydrogen; platinum(IV) oxide In acetic acid under 760 Torr; for 1.66667h; Ambient temperature; Title compound not separated from byproducts; | A n/a B 0.5% C 30% |
| With hydrogen; platinum(IV) oxide In acetic acid under 760 Torr; for 1.66667h; Ambient temperature; | A n/a B 0.5% C 30% |
- 18492-76-7
methyl (1R,4aS,10aR)-1,2,3,4,4a,10a-hexahydro-1,4a-dimethyl-7-(1-methylethyl)phenanthrene-1-carboxylate
- 1231-75-0
6-hydroxy-5βH-abieta-6,8,11,13-tetraen-18-oic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1.) perbenzoic acid, 2.) p-TsOH / 1.) CHCl3, RT, 24 h, 2.) toluene, reflux, 3 h 2: H2 / PtO2 / acetic acid / 1.67 h / 760 Torr / Ambient temperature View Scheme |
- 1231-75-0
6-hydroxy-5βH-abieta-6,8,11,13-tetraen-18-oic acid
| Conditions | Yield |
|---|---|
| With pyridine; lead(IV) acetate In benzene |
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Specification
The (+)-Dehydroabietic acid, with the CAS registry number 1231-75-0, is also known as 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)-. This chemical's molecular formula is C20H28O2 and molecular weight is 300.44. Its systematic name is called abieta-8,11,13-trien-18-oic acid.
Physical properties about (+)-Dehydroabietic acid re: (1)ACD/LogP: 6.35; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.45; (4)ACD/LogD (pH 7.4): 3.65; (5)ACD/BCF (pH 5.5): 4944.99; (6)ACD/BCF (pH 7.4): 77.97; (7)ACD/KOC (pH 5.5): 8517.21; (8)ACD/KOC (pH 7.4): 134.29; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.54; (13)Molar Refractivity: 89.05 cm3; (14)Molar Volume: 283.7 cm3; (15)Surface Tension: 39.8 dyne/cm; (16)Density: 1.058 g/cm3; (17)Melting Point: 166-168 °C; (18)Flash Point: 202.5 °C; (19)Enthalpy of Vaporization: 71.65 kJ/mol; (20)Boiling Point: 425.1 °C at 760 mmHg; (21)Vapour Pressure: 5.53E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@]3([C@@H]2CCc1c(ccc(c1)C(C)C)[C@@]2(C)CCC3)C
(2)InChI: InChI=1/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
(3)InChIKey: NFWKVWVWBFBAOV-MISYRCLQBA
(4)Std. InChI: InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
(5)Std. InChIKey: NFWKVWVWBFBAOV-MISYRCLQSA-N