N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-9-amine hydrochloride

• ChemBase ID: 89325
• Molecular Formular: C12H24ClNO2
• Molecular Mass: 249.77746
• Monoisotopic Mass: 249.14955669
• SMILES: O1CC(COC21CCC(NC)CC2)(C)C.Cl
• Canonical SMILES: CNC1CCC2(CC1)OCC(CO2)(C)C.Cl
• InChI: InChI=1S/C12H23NO2.ClH/c1-11(2)8-14-12(15-9-11)6-4-10(13-3)5-7-12;/h10,13H,4-9H2,1-3H3;1H
• InChIKey: SUTDEUGEHVLMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-9-amine hydrochloride
• IUPAC Traditional name: N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-9-amine hydrochloride
• Synonyms: N,3,3-Trimethyl-1,5-dioxaspiro[5.5]undecan-9-amine hydrochloride; N-(3,3-Dimethyl-1,5-dioxaspiro[5.5]undec-9-yl)methylamine hydrochloride; 4-(Methylamino)cyclohexan-1-one 2,2-dimethyltrimethylene ketal hydrochloride; 3,3-Dimethyl-9-(methylamino)-1,5-dioxaspiro[5.5]undecane hydrochloride; 4-(Methylamino)cyclohexanone 2,2-dimethyltrimethylene ketal hydrochloride; 4-(甲基氨基)环己酮 2,2-二甲基三亚甲基缩酮 盐酸盐

Database IDs

• CAS Number: 158747-10-5
• MDL Number: MFCD01863581
• PubChem SID: 24872999; 162076205
• PubChem CID: 16213653

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.518157
• LogD (pH = 7.4): -1.2434945
• Log P: 1.7189496
• Molar Refractivity: 60.2233 cm^3
• Polarizability: 24.283567 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-234 °C(lit.); 229-234°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H23NO2·HCl

DETAILS

Sigma Aldrich - 495867

Packaging
1, 10 g in glass bottle