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

C₁₈H₂₆OCAS 1506-02-1258.40 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₈H₂₆O
Molar mass: 258.40 g/mol
Exact mass: 258.1984 Da
Melting point: 54.5 °C
Water solubility: 1.25 mg/L
logP: 4.79Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed97.7% of notifiers
H400 Very toxic to aquatic life90.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects97.9% of notifiers

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

1506-02-1

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

3 names

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-
Tonalide

Work with 1-(5,6,7,8-Tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)ethanone

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.

Tonalide21145-77-7

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

PubChem CAS Common Chemistry NIST WebBook