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| CAS No.: | 127-25-3 |
|---|---|
| Name: | METHYL ABIETATE |
| Article Data: | 47 |
| Molecular Structure: | |
|
|
|
| Formula: | C21H32 O2 |
| Molecular Weight: | 316.484 |
| Synonyms: | 1-Phenanthrenecarboxylicacid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-,methyl ester, [1R-(1a,4ab,4ba,10aa)]-; Abietic acid methyl ester (6CI,7CI); Podocarpa-7,13-dien-15-oic acid,13-isopropyl-, methyl ester (8CI); Methyl abietate; NSC 2141 |
| Density: | 1.02g/cm3 |
| Melting Point: | <25 °C |
| Boiling Point: | 403.8°Cat760mmHg |
| Flash Point: | 192.8°C |
| Solubility: | 17μg/L at 25℃ |
| Safety: | Low toxicity by ingestion and skin contact. A skin irritant. Probably slightly toxic. Combustible liquid when exposed to heat or flame; can react with oxidizing materials. To fight fire, use CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes. |
| PSA: | 26.30000 |
| LogP: | 5.29460 |
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| Conditions | Yield |
|---|---|
| In diethyl ether at 0℃; | 100% |
| In diethyl ether at 0℃; for 0.166667h; | 99% |
| With diethyl ether |
| Conditions | Yield |
|---|---|
| With lithium hydroxide In N,N-dimethyl-formamide | 100% |
| With lithium hydroxide In N,N-dimethyl-formamide | 100% |
| With potassium carbonate In acetone at 20℃; | 100% |
| Conditions | Yield |
|---|---|
| With lithium hydroxide monohydrate In N,N-dimethyl-formamide at 93 - 100℃; Reagent/catalyst; Concentration; Inert atmosphere; | 99.6% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone for 14h; Reflux; | 99% |
| With potassium carbonate In acetone for 12h; Reflux; | 93% |
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 24h; | 81% |
| Conditions | Yield |
|---|---|
| In methanol; diethyl ether; toluene at 20℃; for 0.5h; | 94% |
| Conditions | Yield |
|---|---|
| With lithium hydroxide In N,N-dimethyl-formamide at 20℃; for 16h; | 86% |
| Conditions | Yield |
|---|---|
| Stage #1: abietic acid With 1H-imidazole; iodine; triphenylphosphine In dichloromethane at 20℃; for 0.0833333h; Garegg-Samuelsson type reaction; Stage #2: methanol In dichloromethane at 20℃; Garegg-Samuelsson type reaction; | 84% |
| With sulfuric acid for 36h; Heating; | 45% |
| at 260 - 285℃; under 56634.1 - 88260.9 Torr; | |
| With sulfuric acid |
| Conditions | Yield |
|---|---|
| With sulfuric acid In benzene at 65℃; for 30h; Esterification; | 49% |
- 67-56-1
methanol
A
- 127-25-3
methyl abietate
B
- 25236-84-4
<1R-(1α,4aβ,4bα,6α,10aα)>-1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-6-methoxy-7-(1-methylethyl)-phenanthrenecarboxylic acid methylester
| Conditions | Yield |
|---|---|
| With iodine; copper dichloride; iron tricarbonyl 1) dibutylether, 3 d, heating, 2) diethylether, 2 h, r.t.; Yield given. Multistep reaction. Yields of byproduct given; | A 1.5% B n/a C n/a |
| With iodine; copper dichloride; iron tricarbonyl 1) dibutylether, 3 days, heating, 2) diethylether, 2 h, r.t.; Yield given. Multistep reaction. Yields of byproduct given; | A 1.5% B n/a C n/a |
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Chemistry
IUPAC: Methyl(1R,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
Methyl abietate (127-25-3) is also called for 4-09-00-02176 (Beilstein Handbook Reference) ; AI3-01745 ; Abietic acid, methyl ester ; BRN 2702228 ; EINECS 204-832-7 ; Methyl 7,13-abietadien-18-oate ; NSC 2141 ; 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aR,4bR,10aR)- ; 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R-(1alpha,4abeta,4balpha,10aalpha))- ; Podocarpa-7,13-dien-15-oic acid, 13-isopropyl-, methyl ester and so on.
Molecular Formula: C21H32O2
Molecular Weight: 316.48
EINECS: 204-832-7
LogP: ACD/LogP: 6.93
ACD/LogD (pH 5.5): 6.93
ACD/LogD (pH 7.4): 6.93
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 3
Heavy Atom Count: 23
Formal Charge: 0
Complexity: 556
Isotope Atom Count: 0
Defined Atom StereoCenter Count: 2
Undefined Atom StereoCenter Count: 2
Defined Bond StereoCenter Count: 0
Undefined Bond StereoCenter Count: 0
Covalently-Bonded Unit Count: 1
Index of Refraction: 1.521
Molar Refractivity: 94.32 cm3
Surface Tension: 36.8 dyne/cm
Density: 1.02 g/cm3
Flash Point: 192.8°C
Enthalpy of Vaporization: 65.52 kJ/mol
Boiling Point: 403.8°C at 760 mmHg
The appearance of Methyl abietate (127-25-3) is colorless to yellow liquid boiling at 365°C.
The molecular structure of Methyl abietate (127-25-3) :
Uses
Methyl abietate (127-25-3) is used as a solvent and plasticizer for lacquers, varnishes, and coatings.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 12, Pg. 931, 1974. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 12, Pg. 931, 1974. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Low toxicity by ingestion and skin contact. A skin irritant. Probably slightly toxic. Combustible liquid when exposed to heat or flame; can react with oxidizing materials. To fight fire, use CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes.