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Molecule
3-Hexyn-1-Ol
CAS: 1002-28-4 · C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1002-28-4
- Molecular Formula
- C6H10O
- Molecular Mass
- 98.14 g/mol
Identifiers
CAS Registry Number
1002-28-4
SMILES
CCC#CCCO
InChI Key
ODEHKVYXWLXRRR-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h7H,2,5-6H2,1H3
Names and Synonyms
- 3-Hexyn-1-Ol Systematic Name
- 3-Hexyn-1-ol Synonym
- 3-Hexynol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.14 g/mol | CAS Common Chemistry |
| 98.14499999999998 g/mol | RDKit | |
| 98.145 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8967 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 163 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC#CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h7H,2,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ODEHKVYXWLXRRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163 °C | CAS Common Chemistry |
| Name | 3-Hexyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.7822 | RDKit |
| Molar Refractivity | 29.769799999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 98.07316494 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 = 98.14 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
