Bornyl acetate - 10mM in DMSO , CAS No.76-49-3

CAS: 76-49-3 Cat. No.: B425880 Molecular Weight: 196.29 EC Number: 200-964-4

GRADE & PURITY 10mM in DMSO

Synonyms

(-)-BORNYL ACETATE (CONSTITUENT OF MYRRH) [DSC] | s3893 | SCHEMBL132358 | UNII-5WOP02RM1U | (-)-Bornyl acetate, 95% | 1S-endo-Bornyl acetate; l-Bornyl acetate; levo-Bornyl acetate | DTXCID5030799 | DTXSID3052228 | BORNEOL ACETATE, (-)- | DTXSID7041675 | E

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Bornyl acetate (Isobornyl, Bornyl acetic ether, 2-Camphanol), the main volatile constituent in numerous conifer oils and some Chinese traditional herbs, exhibits anti-inflammatory property and it is used as an analgesic.

Specifications

Synonyms

(-)-BORNYL ACETATE (CONSTITUENT OF MYRRH) [DSC] | s3893 | SCHEMBL132358 | UNII-5WOP02RM1U | (-)-Bornyl acetate, 95% | 1S-endo-Bornyl acetate; l-Bornyl acetate; levo-Bornyl acetate | DTXCID5030799 | DTXSID3052228 | BORNEOL ACETATE, (-)- | DTXSID7041675 | E

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(=O)OC1CC2CCC1(C2(C)C)C
• IUPAC Name: [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
• InChIKey: KGEKLUUHTZCSIP-HOSYDEDBSA-N
• INCHI: 1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1
• Isomeric SMILES: CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C
• Molecular Weight: 196.29
• Reaxy-Rn: 7089642
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7089642&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bicyclic monoterpenoid - Bornane monoterpenoid - 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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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

Chemical and Physical Properties

• Boil Point(°C): 228-231ºC
• Melt Point(°C): 27ºC
• Molecular Weight: 196.290 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 196.146 Da
• Monoisotopic Mass: 196.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 269.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

References

1. Huanyan Liang, Feifei Lv, Mengting Xian, Chenghua Luo, Lei Zhang, Meihua Yang, Qian Li, Xiangsheng Zhao.  (2025)  Inhibition Mechanism of Cinnamomum burmannii Leaf Essential Oil Against Aspergillus flavus and Aflatoxins.  Foods,  14  (4): (682).  [PMID:40002124] [10.3390/foods14040682]