N-ethyl-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide

• ChemBase ID: 67419
• Molecular Formular: C13H25NO
• Molecular Mass: 211.3437
• Monoisotopic Mass: 211.19361443
• SMILES: C1(C(CCC(C1)C)C(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)C1CC(C)CCC1C(C)C
• InChI: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15)
• InChIKey: VUNOFAIHSALQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide
• IUPAC Traditional name: ethyl menthane carboxamide
• Synonyms: N-Ethyl-p-menthane-3-carboxamide; N-Ethyl-2-isopropyl-5-methylcyclohexanecarboxamide; N-Ethyl-p-methane-3-carboxamide; Ethyl menthane carboxamide; Framidice 3; Menthol Carboxamide WS-3; N-Ethyl-2-isopropyl-5-methylcyclohexanecarboxamide; N-乙基-5-甲基-2-(1-甲基乙基)环己甲酰胺; 乙基薄荷烷甲酰胺; 薄荷酰胺 WS-3; 薄荷酰胺; N-乙基-2-异丙基-5-甲基环己烷甲酰胺

Database IDs

• CAS Number: 39711-79-0
• EC Number: 254-599-0
• MDL Number: MFCD00130071
• PubChem SID: 24901712; 162033154
• PubChem CID: 62907
• FEMA ID: 3455
• Flavis Number: 16.013

CALCULATED PROPERTIES

• Acid pKa: 16.453943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9693227
• LogD (pH = 7.4): 2.9693239
• Log P: 2.9693239
• Molar Refractivity: 63.5602 cm^3
• Polarizability: 25.156832 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-98 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 95+%; 98%; 99%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C13H25NO

DETAILS

Sigma Aldrich - W345501

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5, 25 kg in poly drum