chempirical

Nootkatone

C15H22OCAS 4674-50-4218.34 g/mol

Open in Covalent MOL file
O
AlkeneKetone

Properties

Molecular formula
C15H22O
Molar mass
218.34 g/mol
Exact mass
218.1671 Da
Density
0.9963 g/mL (at 25 °C)
Melting point
31–34 °C
Flash point
100 °C (closed cup)
Water solubility
practically insoluble
logP
3.90Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1
Stereocentres
R, R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 300 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
4674-50-4
SMILES
C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1
InChIKey
WTOYNNBCKUYIKC-JMSVASOKSA-N
InChI
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R,4aS,6R)-
  • 4βH,5α-Eremophila-1(10),11-dien-2-one
  • 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, [4R-(4α,4aα,6β)]-
  • (4R,4aS,6R)-4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-2(3H)-naphthalenone
  • (+)-Nootkatone
  • Nootkanone
  • (4R,4AS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one

Work with Nootkatone

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

Similar compounds

Androstenedione63-05-834 % similar (+)-Dihydrocarvone5524-05-034 % similar Perillic acid7694-45-333 % similar Pregna-4,16-diene-3,20-dione1096-38-433 % similar Guggulsterone39025-23-533 % similar Progesterone57-83-033 % similar Guggulsterone95975-55-633 % similar Perillaldehyde18031-40-833 % similar

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

Same formula

3,5-Bis(tert-butyl)benzaldehyde17610-00-3 1-(4-Heptylphenyl)ethanone37593-03-6 (+)-Alpha-Cyperone473-08-5 1-Phenylnonan-1-one6008-36-2 Germacrone6902-91-6 4-(trans-4-Propylcyclohexyl)phenol81936-33-6

Elsewhere

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