1,4-Dioxa-spiro[4.5]dec-8-ylamine

C₈H₁₅NO₂CAS 97096-16-7157.21 g/mol

Open in Covalent MOL file

Acetal Ether Primary amine

Properties

Molecular formula: C₈H₁₅NO₂
Molar mass: 157.21 g/mol
Exact mass: 157.1103 Da
logP: 0.63Crippen estimate
Polar surface area: 44.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed75% of notifiers
H312 Harmful in contact with skin25% of notifiers
H314 Causes severe skin burns and eye damage25% of notifiers
H315 Causes skin irritation75% of notifiers
H318 Causes serious eye damage75% of notifiers
H319 Causes serious eye irritation25% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

97096-16-7

SMILES

C1CC2(CCC1N)OCCO2

InChIKey

KDAFVGCPLFJMHY-UHFFFAOYSA-N

InChI

InChI=1S/C8H15NO2/c9-7-1-3-8(4-2-7)10-5-6-11-8/h7H,1-6,9H2

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), 2.95 (quint, J = 7.0 Hz, 1H), 2.09 (t, J = 7.0 Hz, 4H), 1.67 (q, J = 7.0 Hz, 4H), 1.20 (br s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 138.2, 65.8, 50.9, 34.4, 32.9.

[M + H]+

[M + H]+ Calcd for C8H16NO2 158.1176

[M + Na]+

[M + Na]+ Calcd for C8H15NNaO2 180.0995

[M − H]−

[M − H]− Calcd for C8H14NO2 156.1030

Elemental analysis

Anal. Calcd for C8H15NO2: C, 61.12; H, 9.62; N, 8.91.

Weigh it out

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

Names and synonyms

1 name

1,4-Dioxaspiro[4.5]decan-8-amine

Work with 1,4-Dioxa-spiro[4.5]dec-8-ylamine

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-Dioxa-spiro[4.5]decan-8-ol22428-87-152 % similar 1,4-Cyclohexanedione bis(ethylene ketal)183-97-150 % similar 4-Cyanocyclohexanone cyclic ethylene acetal69947-09-746 % similar 4,4-Difluorocyclohexanamine458566-84-244 % similar 4-Aminotetrahydropyran38041-19-943 % similar 4-(1,4-Dioxa-spiro(4.5)dec-8-yl)-cyclohexanone56309-94-542 % similar 1,4-Dioxa-8-azaspiro(4.5)decane177-11-740 % similar trans-1,4-Diaminocyclohexane2615-25-040 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl isonipecotate1126-09-6 Tranexamic acid1197-18-8 (αS)-α-Aminocyclohexaneacetic acid14328-51-9 D-alpha-Cyclohexylglycine14328-52-0 Ethyl 2-piperidinecarboxylate15862-72-3 Methyl 4-piperidineacetate168986-49-0 1-Methylnipecotinic acid methyl ester1690-72-8 Methyl N-methylisonipecotinate1690-75-1

Elsewhere

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