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Abietic Acid, 75%

CAT: 0572-TRC-A108200-25GSize: 25 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-A108200-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
514-10-3
Hazard Statement
Causes skin irritation; UN number: UN3077; Packing Group: III
Smiles
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
Molecular Formula
C20 H30 O2
Molecular Weight
302.45
InChI
InChI=1S/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
Additionnal Information
IUPAC name: (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Abietic Acid

Abietic acid is an abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18. It has a role as a plant metabolite. It is a monocarboxylic acid and an abietane diterpenoid. It is a conjugate acid of an abietate.

CAS Number514-10-3
PubChem CID10569
IUPAC Name(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Molecular FormulaC20H30O2
Molecular Weight302.5
XLogP4.8
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count22
Formal Charge0
Complexity542
SMILES
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
InChI
InChI=1S/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
InChIKey
RSWGJHLUYNHPMX-ONCXSQPRSA-N
Chemical Structure
2D Structure
2D structure of Abietic Acid
CAS: 514-10-3
CID: 10569
Formula: C20H30O2
MW: 302.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.5
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass302.224580195
Monoisotopic Mass302.224580195
Topological Polar Surface Area37.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity542
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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