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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
Names and Synonyms:
Cis-3-Hexenyl Formate
3-Hexen-1-ol, 1-formate, (3Z)-
3-Hexen-1-ol, formate, (Z)-
3-Hexen-1-ol, formate, (3Z)-
cis-3-Hexenyl formate
(Z)-3-Hexen-1-yl formate
(Z)-3-Hexenyl formate
(Z)-Hex-3-enyl formate
(3Z)-3-Hexenyl formate
Identifiers:
SMILES:
CC/C=CCCOC=O
InChI:
InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
Key Properties
Boiling Point
155 °C
CAS Common Chemistry
Density
0.91 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 | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| 128.083729624 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.90915 g/cm3 @ Temp: 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 | RDKit |
