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Molecule
1,8-Diamino-P-Menthane
CAS: 80-52-4 · C10H22N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-52-4
- Molecular Formula
- C10H22N2
- Molecular Mass
- 170.30 g/mol
Identifiers
CAS Registry Number
80-52-4
SMILES
CC1(N)CCC(C(C)(C)N)CC1
InChI Key
KOGSPLLRMRSADR-UHFFFAOYSA-N
InChI
InChI=1S/C10H22N2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8H,4-7,11-12H2,1-3H3
Names and Synonyms
- 1,8-Diamino-P-Menthane Systematic Name
- Cyclohexanemethanamine, 4-amino-α,α,4-trimethyl- Synonym
- p-Menthane-1,8-diamine Synonym
- 4-Amino-α,α,4-trimethylcyclohexanemethanamine Synonym
- 1,8-Diamino-p-menthane Synonym
- 1-Amino-1-methyl-4-(2-amino-2-propyl)cyclohexane Synonym
- 1-Methyl-4-(1-amino-1-methylethyl)cyclohexylamine Synonym
- Menthanediamine Synonym
- 1,8-Menthanediamine Synonym
- 1,8-p-Menthanediamine Synonym
- Primene MD Synonym
- NSC 5612 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.30 g/mol | CAS Common Chemistry |
| 170.29999999999995 g/mol | RDKit | |
| 170.3 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.91 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | NC(C)(C)C1CCC(N)(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H22N2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8H,4-7,11-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KOGSPLLRMRSADR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,8-Diamino-p-menthane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 1.6313 | RDKit |
| Molar Refractivity | 52.81680000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 170.17829870399999 g/mol | RDKit |
| Boiling Point | 115-120 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 170.30 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
