ChemFOnt: Showing chemical card for 2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene (CFc000042275)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:42 UTC

Chemfont ID

CFc000042275

Molecule Identification

Common Name

2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene

Definition

2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4-tetrahydronaphthalene	MeSH, HMDB
Tonalide	MeSH, HMDB
Acetyl methyl tetramethyl tetralin	MeSH, HMDB
Fixolide	MeSH, HMDB
AHTN musk fragrance	MeSH, HMDB
Tonalid	MeSH

Chemical Formula

C₁₈H₂₆O

Average Molecular Weight

258.3984

Monoisotopic Molecular Weight

258.198365454

IUPAC Name

1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

Traditional Name

tonalid

CAS Registry Number

Not Available

SMILES

CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C

InChI Identifier

InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3

InChI Key

DNRJTBAOUJJKDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Acetophenone
Aryl alkyl ketone
Aryl ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Source

Exogenous

Exogenous (HMDB: HMDB0061860)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00065 g/L	ALOGPS
logP	5.7	ALOGPS
logP	4.96	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	16.3	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	81.58 m³·mol⁻¹	ChemAxon
Polarizability	31.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0252272

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029791

KNApSAcK ID

Not Available

Chemspider ID

80719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene (CFc000042275)

MOL for CFc000042275 (2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene)

3D MOL for CFc000042275 (2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene)

3D SDF for CFc000042275 (2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene)

3D-SDF for CFc000042275 (2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene)

PDB for CFc000042275 (2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene)

3D PDB for CFc000042275 (2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene)

SMILES for CFc000042275 (2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene)

INCHI for CFc000042275 (2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene)

Structure for CFc000042275 (2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene)

3D Structure for CFc000042275 (2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene)