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Sodium abietate

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Name

Sodium abietate

EINECS 238-313-1
CAS No. 14351-66-7 Density N/A
PSA 40.13000 LogP 3.87150
Solubility N/A Melting Point 290°C
Formula C20H29NaO2 Boiling Point 439.5 °C at 760 mmHg
Molecular Weight 324.439 Flash Point 208.1 °C
Transport Information N/A Appearance gray powder complex
Safety Risk Codes R36/37/38
Molecular Structure Molecular Structure of 14351-66-7 (ABIETIC ACID SODIUM SALT) Hazard Symbols Xi
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)-;

 

Sodium abietate Synthetic route

75-36-5

acetyl chloride

14351-66-7

abietic acid sodium salt

A

19897-44-0

7,13-Abietadien-18-oic acid anhydride

B

acetic (1R,4aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydropbenanthrene-1-carboxylic anhydride

Conditions
ConditionsYield
In diethyl ether at 20℃; for 3h; Condensation;A n/a
B 41%
98-88-4

benzoyl chloride

14351-66-7

abietic acid sodium salt

A

19897-44-0

7,13-Abietadien-18-oic acid anhydride

B

Abietic benzoic anhydride

Conditions
ConditionsYield
In diethyl ether at 25℃; for 11h; Acylation;A n/a
B 34%
14351-66-7

abietic acid sodium salt

112-76-5

Stearoyl chloride

Abietic stearic anhydride

Conditions
ConditionsYield
In diethyl ether at 35℃; for 11h; Acylation;21%
14351-66-7

abietic acid sodium salt

A

(1R,3R,4aR,4bR,10aR)-3-Hydroxy-7-isopropenyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydro-phenanthrene-1-carboxylic acid

B

82540-29-2

2α-hydroxyabietic acid

C

82540-35-0

(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

D

(1R,3R,4aR,4bR,10aR)-3-Hydroxy-7-(2-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydro-phenanthrene-1-carboxylic acid

Conditions
ConditionsYield
at 35℃; for 23h; aerob fermentation by Mortierella isabellina;
at 35℃; for 14h; aerob fermentation by Mortierella isabellina;
14351-66-7

abietic acid sodium salt

A

82540-35-0

(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

B

(1R,3R,4aR,4bR,10aR)-3-Hydroxy-7-(2-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydro-phenanthrene-1-carboxylic acid

Conditions
ConditionsYield
at 35℃; for 27h; aerob fermentation by Mortierella isabellina;
124-63-0

methanesulfonyl chloride

14351-66-7

abietic acid sodium salt

Abietic methanesulfonic anhydride

Conditions
ConditionsYield
In diethyl ether Condensation; Heating;
98-59-9

p-toluenesulfonyl chloride

14351-66-7

abietic acid sodium salt

Abietic p-toluenesulfonic anhydride

Conditions
ConditionsYield
In diethyl ether Condensation; Heating;
14351-66-7

abietic acid sodium salt

127-25-3

methyl abietate

Conditions
ConditionsYield
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
14351-66-7

abietic acid sodium salt

105498-97-3

2-Diethylaminoethyl abietate

Conditions
ConditionsYield
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
14351-66-7

abietic acid sodium salt

631-71-0

ethyl abietate

Conditions
ConditionsYield
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

Sodium abietate Specification

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

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