Ethyl Abietate - ≥80.0%(GC) , CAS No.631-71-0

CAS: 631-71-0 Cat. No.: E156079 Molecular Weight: 330.51

GRADE & PURITY ≥80%(GC)

Synonyms

Abietic acid, ethyl ester | (1R,4aR,4bR,10aR)-Ethyl 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate | Rosin Acid Ethyl Ester | Abietic Acid Ethyl Ester | Ethyl Rosinate

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Abietic acid, ethyl ester | (1R, 4aR, 4bR, 10aR)-Ethyl 7-isopropyl-1, 4a-dimethyl-1, 2, 3, 4, 4a, 4b, 5, 6, 10, 10a-decahydrophenanthrene-1-carboxylate | Rosin Acid Ethyl Ester | Abietic Acid Ethyl Ester | Ethyl Rosinate

Specifications & Purity

≥80.0%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥80%(GC)

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1(CCCC2(C1CC=C3C2CCC(=C3)C(C)C)C)C
• IUPAC Name: ethyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
• InChIKey: AGUBCDYYAKENKG-YVNJGZBMSA-N
• INCHI: 1S/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19+,21+,22+/m0/s1
• Isomeric SMILES: CCOC(=O)[C@@]1(CCC[C@]2([C@H]1CC=C3[C@@H]2CCC(=C3)C(C)C)C)C
• Molecular Weight: 330.51
• Reaxy-Rn: 1998111
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1998111&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpenoids
• Alternative Parents: Hydrophenanthrenes Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Diterpenoid - Abietane diterpenoid - Phenanthrene - Hydrophenanthrene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Gloeophyllum trabeum (56 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.53
• Flash Point(°C): 178°C(lit.)
• Boil Point(°C): 350 °C
• Molecular Weight: 330.500 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 330.256 Da
• Monoisotopic Mass: 330.256 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 571.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1