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Molecule
1,5-Pentanediol
CAS: 111-29-5 · C5H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-29-5
- Molecular Formula
- C5H12O2
- Molecular Mass
- 104.15 g/mol
Identifiers
CAS Registry Number
111-29-5
SMILES
OCCCCCO
InChI Key
ALQSHHUCVQOPAS-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
Names and Synonyms
- 1,5-Pentanediol Systematic Name
- 1,5-Pentanediol Synonym
- 1,5-Dihydroxypentane Synonym
- Pentamethylene glycol Synonym
- 1,5-Pentamethylene glycol Synonym
- Pentylene glycol Synonym
- α,ω-Pentanediol Synonym
- ω-Pentanediol Synonym
- NSC 5927 Synonym
- Microcare Emollient PTG Synonym
- TK 5 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.15 g/mol | CAS Common Chemistry |
| 104.149 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9939 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,5-Pentanediol | CAS Common Chemistry |
| Boiling Point | 239 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ALQSHHUCVQOPAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -18 °C | CAS Common Chemistry |
| Name | 1,5-Pentanediol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.14130000000000004 | RDKit |
| 0.1413 | RDKit | |
| Molar Refractivity | 28.022599999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.083729624 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 = 104.15 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O2.
