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Molecule
Putrescine
CAS: 110-60-1 · C4H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-60-1
- Molecular Formula
- C4H12N2
- Molecular Mass
- 88.15 g/mol
Identifiers
CAS Registry Number
110-60-1
SMILES
NCCCCN
InChI Key
KIDHWZJUCRJVML-UHFFFAOYSA-N
InChI
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
Names and Synonyms
- Putrescine Synonym
- 1,4-Butanediamine Synonym
- Tetramethylenediamine Synonym
- 1,4-Diaminobutane Synonym
- Putrescine Synonym
- Putrescin Synonym
- 1,4-Butylenediamine Synonym
- 1,4-Tetramethylenediamine Synonym
- 1,4-Diamino-n-butane Synonym
- α,ω-Butanediamine Synonym
- NSC 60545 Synonym
- Putramine Synonym
- Putrascine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.15 g/mol | CAS Common Chemistry |
| 88.15400000000001 g/mol | RDKit | |
| 88.154 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Putrescine | CAS Common Chemistry |
| Boiling Point | 158.5 °C | CAS Common Chemistry |
| Canonical SMILES | NCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KIDHWZJUCRJVML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27.5 °C | CAS Common Chemistry |
| Name | Putrescine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | -0.3159999999999998 | RDKit |
| -0.316 | RDKit | |
| Molar Refractivity | 27.342799999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 88.10004838399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 88.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H12N2.
