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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
Names and Synonyms:
Citric Acid
1,2,3-Propanetricarboxylic acid, 2-hydroxy-
Citric acid
2-Hydroxy-1,2,3-propanetricarboxylic acid
Aciletten
Citretten
Citro
Hydrocerol A
Chemfill
3-Carboxy-3-hydroxypentane-1,5-dioic acid
F 0001 (polycarboxylic acid)
Uro-trainer
E 330
Suby G
NSC 112226
NSC 30279
NSC 626579
Celenex 3P6
2-Hydroxy-1,2,3-propanetricarboxyic acid
2-Hydroxypropan-1,2,3-tricarboxylic acid
INS 330
FE 2
F 4020
Grindsted Pro Tex TR 100
Citric acid monoglyceride
Monoglyceride citrate
Jet Setter
EL 4
EL 4 (polycarboxylic acid)
Cellborn SC-C
KK 120
BioLink Acidifier
TBA 80
PAS 33
8: PN: WO2017048620 SEQID: 13 claimed sequence
F 3500
C 1949
3-Hydroxy-3-carboxy-1,5-pentanedioic acid
3-Hydroxy-pentane-1,3-5-trioic acid
3-Carboxy-3-hydroxy-pentanedioic acid
Liquinat L 50
Identifiers:
SMILES:
O=C(O)CC(O)(CC(=O)O)C(=O)O
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)
Key Properties
Boiling Point
142-143 °C
CAS Common Chemistry
Melting Point
153 °C
CAS Common Chemistry
Density
1.67 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 | 192.12 g/mol | CAS Common Chemistry |
| 192.123 g/mol | RDKit | |
| 192.02700259600002 g/mol | RDKit | |
| Density | 1.67 g/cm³ | CAS Common Chemistry |
| 1.665 g/cm3 @ Temp: 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 |
| Molar Refractivity | 37.09119999999999 | RDKit |
