1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone

• CAS: 54464-57-2
• Catalog Number: ACM54464572
• Category: Other Products
• Molecular Weight: 234.377
• Molecular Formula: C16H26O
• Description: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone is a volatile and highly flammable liquid that has a low boiling point, making it an ideal candidate for use in lab experiments. This compound has a distinct chemical structure that is composed of an eight-membered ring of carbon atoms and an ethanone group.
• Synonyms: 7-ACETYL, 1,2,3,4,5,6,7,8-OCTAHYDRO-1,1,6,7-TETRAMETHYL NAPHTHALENE;2-ACETONAPHTHONE-1,2,3,4,5,6,7,8-OCTAHYDRO-2,3,8,8-TETRAMETHYL;1-(2,3,8,8-TETRAMETHYL-1,2,3,4,5,6,7,8-OCTAHYDRO-NAPHTHALEN-2-YL)-ETHANONE;ISOCYCLEMONE E;ISO E;ISO E SUPER;1-(1,2,3,4,5,6,7,8a-octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)-Ethanone;1-(1,2,3,4,5,6,7,8-octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)-ethanon
• IUPAC Name: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone
• Canonical SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C
• InChI: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3
• InChI Key: FVUGZKDGWGKCFE-UHFFFAOYSA-N
• Boiling Point: 312.2±31.0 °C at 760 mmHg
• Flash Point: 127.7±19.8 °C
• Density: 1.0±0.1 g/mL
• Solubility: Soluble in Chloroform
• Appearance: Liquid
• Application: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone has been studied for its potential application in a variety of scientific research areas. It has been used as a reagent in the synthesis of various compounds, such as pyrrolidines, quinolines, and pyridines. It has also been used as a solvent in the extraction of various natural products, including essential oils, fatty acids, and terpenes. Additionally, this compound has been studied for its potential use as a fuel additive, as well as for its potential application in the production of biodegradable plastics.
• Storage: Store at 2-8 ℃
• Exact Mass: 234.198364
• Hazard Codes: Xi
• HTS Code: 2914299000
• PSA: 17.07
• Refractive Index: 1.493
• Vapor Pressure: 0.0±0.7 mmHg at 25°C
• XLogP3: 5.28

Case Study

Oral and Dermal Application Studies of β-OTNE

Suramya Waidyanatha, et al. Xenobiotica. 2014 Aug;44(8):749-56.

An isomeric mixture of octahydro-tetramethyl-naphthalenylethanone (OTNE) is used as a fragrance ingredient in soap, shampoo, cologne, detergents, antiperspirants, deodorants and air freshening products. 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone (β-OTNE) is the main isomer of OTNE. OTNE has been used to control the hardness of polyurethane foam, and is used as a precursor for the delivery of organoleptic and antimicrobial compounds.
· β-OTNE was investigated following a single oral (20 mg/kg) or a dermal (55 or 550 mg/kg) dose of [(14)C]β-OTNE to male Fisher rats.
· Elimination of [(14)C]β-OTNE equivalents in blood and tissues was slow following both oral and dermal application suggesting potential for accumulation following multiple exposure.

Custom Q&A

What is the molecular formula of 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone?

The molecular formula is C16H26O.

What is the molecular weight of 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone?

The molecular weight is 234.38 g/mol.

What is the IUPAC name of 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone?

The IUPAC name is 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone.

What is the Canonical SMILES representation of 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone?

The Canonical SMILES representation is CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C.

What is the InChIKey of 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone?

The InChIkey is FVUGZKDGWGKCFE-UHFFFAOYSA-N.

What is the CAS number of 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone?

The CAS number is 54464-57-2.

What are some of the synonyms for 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone?

Some synonyms include Iso E Super, Isocyclemone E, and Iso-E super.

What is the XLogP3-AA value of 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone?

The XLogP3-AA value is 3.6.

How many hydrogen bond acceptors are there in 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone?

There is 1 hydrogen bond acceptor.

Is 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone considered a canonicalized compound?

Yes, it is considered a canonicalized compound.