4-(1,4-Dioxa-spiro(4.5)dec-8-yl)-cyclohexanone

C₁₄H₂₂O₃CAS 56309-94-5238.33 g/mol

Open in Covalent MOL file

Acetal Ether Ketone

Properties

Molecular formula: C₁₄H₂₂O₃
Molar mass: 238.33 g/mol
Exact mass: 238.1569 Da
Melting point: 109 °C
logP: 2.68Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H317 May cause an allergic skin reactionSensitization, Skin
H412 Harmful to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 606-130-00-X), via PubChem.

Precautionary statements

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

56309-94-5

SMILES

O=C1CCC(C2CCC3(CC2)OCCO3)CC1

InChIKey

ZNWLFTSPNBLXGL-UHFFFAOYSA-N

InChI

InChI=1S/C14H22O3/c15-13-3-1-11(2-4-13)12-5-7-14(8-6-12)16-9-10-17-14/h11-12H,1-10H2

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.10 (s, 4H), 2.33 (t, J = 7.0 Hz, 4H), 2.09 (t, J = 7.0 Hz, 4H), 1.86 (q, J = 7.0 Hz, 4H), 1.72 (sext, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 4H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 211.5, 138.2, 65.8, 48.9, 47.1, 41.0, 35.9, 33.1, 28.9.

[M + H]+

[M + H]+ Calcd for C14H23O3 239.1642

[M + Na]+

[M + Na]+ Calcd for C14H22NaO3 261.1461

[M − H]−

[M − H]− Calcd for C14H21O3 237.1496

Elemental analysis

Anal. Calcd for C14H22O3: C, 70.56; H, 9.30.

Weigh it out

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

Names and synonyms

6 names

4-(1,4-Dioxaspiro[4.5]dec-8-yl)cyclohexanone
Cyclohexanone, 4-(1,4-dioxaspiro[4.5]dec-8-yl)-
1,4-Dioxaspiro[4.5]decane, cyclohexanone deriv.
4,4′-Dicyclohexanedione monoethylene ketal
4-(1,4-Dioxaspiro[4.5]deca-8-yl)cyclohexanone
4-(7,10-Dioxaspiro[5.4]decan-3-yl)cyclohexan-1-one

Work with 4-(1,4-Dioxa-spiro(4.5)dec-8-yl)-cyclohexanone

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

1,4-Dioxaspiro[4.5]decan-8-one4746-97-863 % similar Ethyl 1,4-dioxaspiro(4.5)decane-8-carboxylate1489-97-042 % similar 1,4-Dioxa-spiro[4.5]decan-8-ol22428-87-142 % similar 4-Isopropylcyclohexanone5432-85-942 % similar 1,4-Dioxa-spiro[4.5]dec-8-ylamine97096-16-742 % similar 4-(4-Ethylcyclohexyl)cyclohexanone150763-13-641 % similar 3,3-Dimethyl-1,5-dioxaspiro[5.5]undecan-9-one69225-59-840 % similar trans-4′-Propyl[1,1′-bicyclohexyl]-4-one82832-73-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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