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CAS No.: | 14351-66-7 |
---|---|
Name: | ABIETIC ACID SODIUM SALT |
Molecular Structure: | |
Formula: | C20H29NaO2 |
Molecular Weight: | 324.439 |
Synonyms: | Abietic acid sodium salt;1-Phenanthrenecarboxylicacid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-,sodium salt, (1R,4aR,4bR,10aR)- (9CI);1-Phenanthrenecarboxylic acid,1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, sodiumsalt, [1R-(1a,4ab,4ba,10aa)]-;Podocarpa-7,13-dien-15-oic acid, 13-isopropyl-, sodium salt (8CI);1-Phenanthrenecarboxylicacid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-,sodium salt (1:1), (1R,4aR,4bR,10aR)-; |
EINECS: | 238-313-1 |
Melting Point: | 290°C |
Boiling Point: | 439.5 °C at 760 mmHg |
Flash Point: | 208.1 °C |
Appearance: | gray powder complex |
Hazard Symbols: | Xi |
Risk Codes: | R36/37/38 |
PSA: | 40.13000 |
LogP: | 3.87150 |
acetyl chloride
abietic acid sodium salt
A
7,13-Abietadien-18-oic acid anhydride
Conditions | Yield |
---|---|
In diethyl ether at 20℃; for 3h; Condensation; | A n/a B 41% |
benzoyl chloride
abietic acid sodium salt
A
7,13-Abietadien-18-oic acid anhydride
Conditions | Yield |
---|---|
In diethyl ether at 25℃; for 11h; Acylation; | A n/a B 34% |
Conditions | Yield |
---|---|
In diethyl ether at 35℃; for 11h; Acylation; | 21% |
abietic acid sodium salt
B
2α-hydroxyabietic acid
C
(1R,3R,4aR,4bR,10aR)-3-Hydroxy-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydro-phenanthrene-1-carboxylic acid
Conditions | Yield |
---|---|
at 35℃; for 23h; aerob fermentation by Mortierella isabellina; | |
at 35℃; for 14h; aerob fermentation by Mortierella isabellina; |
abietic acid sodium salt
A
(1R,3R,4aR,4bR,10aR)-3-Hydroxy-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydro-phenanthrene-1-carboxylic acid
Conditions | Yield |
---|---|
at 35℃; for 27h; aerob fermentation by Mortierella isabellina; |
Conditions | Yield |
---|---|
In diethyl ether Condensation; Heating; |
p-toluenesulfonyl chloride
abietic acid sodium salt
Conditions | Yield |
---|---|
In diethyl ether Condensation; Heating; |
abietic acid sodium salt
methyl abietate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: diethyl ether / 11 h / 25 °C 2: 49 percent / H2SO4 / benzene / 30 h / 65 °C View Scheme | |
Multi-step reaction with 2 steps 1: diethyl ether / 3 h / 20 °C 2: 49 percent / H2SO4 / benzene / 30 h / 65 °C View Scheme |
abietic acid sodium salt
2-Diethylaminoethyl abietate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: diethyl ether / 11 h / 25 °C 2: H2SO4 / 2 h / 160 °C View Scheme | |
Multi-step reaction with 2 steps 1: diethyl ether / 3 h / 20 °C 2: H2SO4 / 2 h / 160 °C View Scheme |
abietic acid sodium salt
ethyl abietate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: diethyl ether / 11 h / 25 °C 2: 72 percent / H2SO4 / benzene / 20 h / 78 °C View Scheme | |
Multi-step reaction with 2 steps 1: diethyl ether / 3 h / 20 °C 2: 72 percent / H2SO4 / benzene / 20 h / 78 °C View Scheme |
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The Sodium abietate, with the CAS registry number 14351-66-7, is also known as Abietic acid sodium salt. It belongs to the product categories of Biochemistry; Terpenes; Terpenes (Others). Its EINECS registry number is 238-313-1. This chemical's molecular formula is C20H29NaO2 and molecular weight is 324.43. What's more, its IUPAC name is sodium (1R, 4aR, 4bR, 10aR)-1, 4a-Dimethyl-7-propan-2-yl-2, 3, 4, 4b, 5, 6, 10, 10a-octahydrophenanthrene-1-carboxylate.
Physical properties about Sodium abietate are: (1)ACD/LogP: 6.51; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.59; (4)ACD/LogD (pH 7.4): 3.79; (5)ACD/BCF (pH 5.5): 6321.36; (6)ACD/BCF (pH 7.4): 99.52; (7)ACD/KOC (pH 5.5): 10031.41; (8)ACD/KOC (pH 7.4): 157.92; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2; (13)Flash Point: 208.1 °C; (14)Enthalpy of Vaporization: 76.35 kJ/mol; (15)Boiling Point: 439.5 °C at 760 mmHg; (16)Vapour Pressure: 5.96E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[O-]C(=O)[C@@]3(C)[C@@H]2C/C=C1/C=C(\CC[C@@H]1[C@@]2(C)CCC3)C(C)C
(2) InChI: InChI=1/C20H30O2.Na/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;/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;+1/p-1/t16-,17+,19+,20+;/m0./s1
(3) InChIKey: ITCAUAYQCALGGV-SVFNMRKFBW