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3-Methyl-1,5-Pentanediol
CAS: 4457-71-0 | C6H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4457-71-0
Molecular Formula:
C6H14O2
Molecular Mass:
118.18 g/mol
Names and Synonyms:
3-Methyl-1,5-Pentanediol
1,5-Pentanediol, 3-methyl-
3-Methyl-1,5-pentanediol
1,5-Dihydroxy-3-methylpentane
MPD
Diol MPD
NSC 6496
Identifiers:
SMILES:
CC(CCO)CCO
InChI:
InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3
Key Properties
Boiling Point
84-95 °C @ Press: 0.7 Torr
CAS Common Chemistry
Melting Point
106-107 °C
CAS Common Chemistry
Density
0.97 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.18 g/mol | CAS Common Chemistry |
| 118.17599999999999 g/mol | RDKit | |
| 118.099379688 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9738 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 84-95 °C @ Press: 0.7 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCC(C)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SXFJDZNJHVPHPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C | CAS Common Chemistry |
| Name | 3-Methyl-1,5-pentanediol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.38730000000000003 | RDKit |
| Molar Refractivity | 32.56959999999998 | RDKit |
