chempirical

Tonalide

C18H26OCAS 21145-77-7258.40 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C18H26O
Molar mass
258.40 g/mol
Exact mass
258.1984 Da
Melting point
54.5 °C
Boiling point
124 °C (at 1 Torr)
Water solubility
1.25 mg/L
logP
4.79Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)Environmental Hazard (GHS09)

Aggregated from 1,807 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

Identifiers

CAS number
21145-77-7
SMILES
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C
InChIKey
DNRJTBAOUJJKDY-UHFFFAOYSA-N
InChI
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

23 names · show all
  • Ethanone, 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)-
  • 2′-Acetonaphthone, 5′,6′,7′,8′-tetrahydro-3′,5′,5′,6′,8′,8′-hexamethyl-
  • 1-(5,6,7,8-Tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)ethanone
  • Tonalid
  • AHMT
  • Musk tonalid
  • AHTN
  • AHMT (perfume)
  • 7-Acetyl-1,1,3,4,4,6-hexamethyltetralin
  • Extralide
  • Tentarome
  • Fixolide
  • 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin
  • Tetralide
  • NSC 19550
  • 7-Acetyl-1,1,3,4,4,6-hexamethyltetraline
  • 6-Acetyl-1,1,2,4,4,7-hexamethyltetraline
  • Acetylhexamethyltetrahydronaphthalene
  • 7-Acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4-tetra-hydronaphthalene
  • 1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
  • 1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
  • 1-(3,5,5,6,8,8-Hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone
  • 1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-ethanone

Work with Tonalide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

1-(5,6,7,8-Tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)ethanone1506-02-1

Similar compounds

1-(2,4,5-Trimethylphenyl)ethanone2040-07-546 % similar 1-[2-Methyl-5-(1-methylethyl)phenyl]ethanone1202-08-039 % similar 1-(2,5-Dimethylphenyl)ethanone2142-73-636 % similar 2′,4′-Dimethylacetophenone89-74-736 % similar Bexarotene153559-49-036 % similar 4′-Hydroxy-2′-methylacetophenone875-59-235 % similar Celestolide13171-00-135 % similar 2′-Hydroxy-4′,5′-dimethylacetophenone36436-65-433 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Galaxolide1222-05-5

Elsewhere

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