3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine

• ChemBase ID: 146819
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: CC1(CC(CC(C1)(C)CN)N)C
• Canonical SMILES: NCC1(C)CC(N)CC(C1)(C)C
• InChI: InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3
• InChIKey: RNLHGQLZWXBQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine
• IUPAC Traditional name: isophorone diamine
• Synonyms: Isophorone diamine; 5-Amino-1,3,3-trimethylcyclohexanemethylamine, mixture of cis and trans; IPDA; 5-Amino-1,3,3-trimethyl-cyclohexanemethylamine; Isophorone-diamine; 3-Aminomethyl-3,5,5-trimethylcyclohexylamine; 1,2-Benzenedicarboxylic Acid-d4 1-(3-Methylbutyl) 2-pentyl Ester; 1,2-Benzenedicarboxylic Acid-d4 3-Methylbutyl Pentyl Ester; Isopentyl Pentyl Phthalate-d4; 3-(Aminomethyl)-3,5,5-trimethylcyclohexanamine; 异佛尔酮二胺; 5-氨基-1,3,3-三甲基环己甲胺，顺式和反式的混合物; 5-氨基-1,3,3-三甲基环己甲胺; 3-氨甲基-3,5,5-三甲基环己胺

Database IDs

• CAS Number: 2855-13-2
• EC Number: 220-666-8
• MDL Number: MFCD00019397
• Beilstein Number: 2827545
• PubChem SID: 24847362; 162241011
• PubChem CID: 17857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.082209
• LogD (pH = 7.4): -4.158641
• Log P: 0.96029115
• Molar Refractivity: 52.4126 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10 °C(lit.)
• Boiling Point: 247 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.922 g/mL at 25 °C(lit.); 0.924 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.488(lit.); n20/D 1.490

Safety Information

• RTECS: GV5020833
• European Hazard Symbols: Corrosive (C)
• UN Number: 2289
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 21/22-34-43-52/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H317-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2289 8/PG 3

Product Information

• Purity: ≥99%; ≥99.0% (GC); 95+%
• Grade: puriss.
• Linear Formula: H2NC6H7(CH3)3CH2NH2
• Empirical Formula (Hill Notation): C10H22N2

DETAILS

Sigma Aldrich - 118184

Packaging
1 L in glass bottle
250 mL in glass bottle

Toronto Research Chemicals - I821932

Labelled Isopentyl Pentyl Phthalate (I821930). One of the several phthalate esters which showed clear fetotoxicity, embryolethality and teratogenicity.