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Acetic Acid
CAS: 64-19-7 | C2H4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64-19-7
Molecular Formula:
C2H4O2
Molecular Mass:
60.05 g/mol
Names and Synonyms:
Acetic Acid
Acetic acid
Ethanoic acid
Ethylic acid
Glacial acetic acid
Methanecarboxylic acid
Vinegar acid
Ethanoic acid monomer
Aci-Jel
E 260
NSC 111201
NSC 112209
NSC 115870
NSC 127175
NSC 132953
NSC 406306
Munger Horticultural Vinegar Plus
Weed Pharm
Engage Agro
HACP 85
Acetic acids
Cedrosa
Acetic acid HAC
Identifiers:
SMILES:
CC(=O)O
InChI:
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
Key Properties
Boiling Point
117.9 °C
CAS Common Chemistry
Melting Point
16.6 °C
CAS Common Chemistry
Density
1.04 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 | 60.05 g/mol | CAS Common Chemistry |
| 60.05200000000001 g/mol | RDKit | |
| 60.021129368000004 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0446 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetic_acid | CAS Common Chemistry |
| Boiling Point | 117.9 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16.6 °C | CAS Common Chemistry |
| Name | Acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.09089999999999993 | RDKit |
| Molar Refractivity | 13.309800000000001 | RDKit |
