Back to Search
Molecule
Cis-3-Hexenyl Formate
CAS: 33467-73-1 · C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33467-73-1
- Molecular Formula
- C7H12O2
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
33467-73-1
SMILES
CC/C=CCCOC=O
InChI Key
XJHQVZQZUGLZLS-ARJAWSKDSA-N
InChI
InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
Names and Synonyms
- Cis-3-Hexenyl Formate Synonym
- 3-Hexen-1-ol, 1-formate, (3Z)- Synonym
- 3-Hexen-1-ol, formate, (Z)- Synonym
- 3-Hexen-1-ol, formate, (3Z)- Synonym
- cis-3-Hexenyl formate Synonym
- (Z)-3-Hexen-1-yl formate Synonym
- (Z)-3-Hexenyl formate Synonym
- (Z)-Hex-3-enyl formate Synonym
- (3Z)-3-Hexenyl formate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.90915 g/cm3 @ 20.00 °C | CAS Common Chemistry | |
| Boiling Point | 155 °C | CAS Common Chemistry |
| Canonical SMILES | O=COCCC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3- | CAS Common Chemistry |
| InChI Key | InChIKey=XJHQVZQZUGLZLS-ARJAWSKDSA-N | CAS Common Chemistry |
| Name | cis-3-Hexenyl formate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5157 | RDKit |
| Molar Refractivity | 36.064 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 128.083729624 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
Convert
Quick conversion
MW = 128.17 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
