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Molecule
Citric Acid
CAS: 77-92-9 · C6H8O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77-92-9
- Molecular Formula
- C6H8O7
- Molecular Mass
- 192.12 g/mol
Identifiers
CAS Registry Number
77-92-9
SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key
KRKNYBCHXYNGOX-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Names and Synonyms
- Citric Acid Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy- Synonym
- Citric acid Synonym
- 2-Hydroxy-1,2,3-propanetricarboxylic acid Synonym
- Aciletten Synonym
- Citretten Synonym
- Citro Synonym
- Hydrocerol A Synonym
- Chemfill Synonym
- 3-Carboxy-3-hydroxypentane-1,5-dioic acid Synonym
- F 0001 (polycarboxylic acid) Synonym
- Uro-trainer Synonym
- E 330 Synonym
- Suby G Synonym
- NSC 112226 Synonym
- NSC 30279 Synonym
- NSC 626579 Synonym
- Celenex 3P6 Synonym
- 2-Hydroxy-1,2,3-propanetricarboxyic acid Synonym
- 2-Hydroxypropan-1,2,3-tricarboxylic acid Synonym
- INS 330 Synonym
- FE 2 Synonym
- F 4020 Synonym
- Grindsted Pro Tex TR 100 Synonym
- Citric acid monoglyceride Synonym
- Monoglyceride citrate Synonym
- Jet Setter Synonym
- EL 4 Synonym
- EL 4 (polycarboxylic acid) Synonym
- Cellborn SC-C Synonym
- KK 120 Synonym
- BioLink Acidifier Synonym
- TBA 80 Synonym
- PAS 33 Synonym
- 8: PN: WO2017048620 SEQID: 13 claimed sequence Synonym
- F 3500 Synonym
- C 1949 Synonym
- 3-Hydroxy-3-carboxy-1,5-pentanedioic acid Synonym
- 3-Hydroxy-pentane-1,3-5-trioic acid Synonym
- 3-Carboxy-3-hydroxy-pentanedioic acid Synonym
- Liquinat L 50 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.12 g/mol | CAS Common Chemistry |
| 192.123 g/mol | RDKit | |
| Density | 1.67 g/cm³ | CAS Common Chemistry |
| 1.665 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Citric_acid | CAS Common Chemistry |
| Boiling Point | 142-143 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | Citric acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 132.13 Ų | RDKit |
| LogP | -1.2484999999999995 | RDKit |
| -1.2485 | RDKit | |
| Molar Refractivity | 37.09119999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 192.02700259600002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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Quick conversion
MW = 192.12 g/mol; density = 1.670 g/mL. Edit any field — others recompute live.
