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1-Cyclohexene-1-Acetic Acid
CAS: 18294-87-6 | C8H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18294-87-6
Molecular Formula:
C8H12O2
Molecular Mass:
140.18 g/mol
Names and Synonyms:
1-Cyclohexene-1-Acetic Acid
1-Cyclohexene-1-acetic acid
1-Cyclohexenylacetic acid
Cyclohexene-1-acetic acid
2-(Cyclohex-1-enyl)acetic acid
NSC 14103
(1-Cyclohexen-1-yl)acetic acid
2-(1-Cyclohexen-1-yl)acetic acid
Identifiers:
SMILES:
O=C(O)CC1=CCCCC1
InChI:
InChI=1S/C8H12O2/c9-8(10)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,9,10)
Key Properties
Boiling Point
140 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
38 °C
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 | 140.18 g/mol | CAS Common Chemistry |
| 140.182 g/mol | RDKit | |
| 140.083729624 g/mol | RDKit | |
| Boiling Point | 140 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1=CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O2/c9-8(10)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=KDFBPHXESBPHTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | 1-Cyclohexene-1-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9615 | RDKit |
| Molar Refractivity | 38.80380000000001 | RDKit |
