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CAS No.: | 514-10-3 |
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Name: | ABIETIC ACID |
Article Data: | 40 |
Molecular Structure: | |
Formula: | C20H30O2 |
Molecular Weight: | 302.457 |
Synonyms: | Podocarpa-7,13-dien-15-oic acid, 13-isopropyl- (8CI);7,13-Abietadien-18-oic acid;NSC 25149;Odomit B 10;Sylvic acid;abieta-7,13-dien-18-oic acid; |
EINECS: | 233-584-2 |
Density: | 1.06 g/cm3 |
Melting Point: | 139-142 °C(lit.) |
Boiling Point: | 439.5 °C at 760 mmHg |
Flash Point: | 208.1 °C |
Solubility: | soluble in alcohols, acetone, and ethers |
Appearance: | yellow resinous powder, crystals or chunks |
Hazard Symbols: | Xi,N |
Risk Codes: | 36/37/38-50/53 |
Safety: | 26-36 |
Transport Information: | UN 3077 9/PG 3 |
PSA: | 37.30000 |
LogP: | 5.20620 |
The Abietic acid, with the CAS registry number 514-10-3 and EINECS registry number 208-178-3, has the IUPAC name of (1R,4αR,4βR,10αR)-1,4-dimethyl-7-propan-2-yl-2,3,4,4,5,6,10,10α-octahydrophenanthrene-1-carboxylic acid. And the molecular formula of this chemical is C20H30O2. It is a kind of yellow resinous powder, crystals or chunks, and belongs to the following product categories: Biochemistry; Terpenes (Others); Terpenes; Asymmetric Synthesis; Chiral Building Blocks; Complex Molecules.
The Abietic acid is the most abundant of several closely-related organic acids that constitute most of rosin, the solid portion of the oleoresin of coniferous trees. It is a weak contact allergen, however, compounds resulting of its oxidation by air elicit stronger response. What's more, it is soluble in alcohols, acetone, and ethers.
The physical properties of Abietic acid are as following: (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: 26.3 Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 89.48 cm3; (15)Molar Volume: 284.5 cm3; (16)Polarizability: 35.47×10-24cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.06 g/cm3; (19)Flash Point: 208.1 °C; (20)Enthalpy of Vaporization: 76.35 kJ/mol; (21)Boiling Point: 439.5 °C at 760 mmHg; (22)Vapour Pressure: 5.96E-09 mmHg at 25°C.
Preparation and uses of Abietic acid: It can be isolated from rosin via isomerization. It is used in lacquers, varnishes, and soaps, and for the analysis of resins and the preparation of metal resinates. With a good antibacterial action, it is used as cosmetic additives. What's more, it plays a role in the produce of vinegar.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. It is also very toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@]3([C@@H]2C/C=C1/C=C(\CC[C@@H]1[C@@]2(C)CCC3)C(C)C)C
(2)InChI: InChI=1/C20H30O2/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)/t16-,17+,19+,20+/m0/s1
(3)InChIKey: RSWGJHLUYNHPMX-ONCXSQPRBK
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02819, |