CAS No.: 77-92-9 — Citric Acid (无水柠檬酸)

1. Primary Information

English name:	Citric Acid
CAS No.:	77-92-9
Molecular formula:	C₆H₈O₇
Molecular weight:	192.12 g/mol
SMILES:	C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Structural class:
Other identifiers:	Anhydrous Citric Acid Citrate Citric Acid Citric Acid Monohydrate Citric Acid, Anhydrous

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	64	Buy now	2-8℃	in stock	-
Kehua Intelligence	200mg	HPLC≥98%	120	Buy now	2-8℃	in stock	-
Kehua Intelligence	1g	HPLC≥98%	288	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	ACS，99.5%	48	Buy now	2-8℃	in stock	-
Kehua Intelligence	25kg	ACS，99.5%	960	Buy now	2-8℃	in stock	-
Kehua Intelligence	20mg	HPLC≥98%	50	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-hydroxypropane-1,2,3-tricarboxylic acid

4.2 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)

4.3 InChIKey

KRKNYBCHXYNGOX-UHFFFAOYSA-N

4.4 Canonical SMILES

C(C(=O)O)C(CC(=O)O)(C(=O)O)O

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1 1 0 0
M  V30 2 C -0.133975 1.5 0 0
M  V30 3 O 0.732051 1 0 0
M  V30 4 O -0.133975 2.5 0 0
M  V30 5 C -1 -1.11022e-16 0 0
M  V30 6 C -2 -2.22045e-16 0 0
M  V30 7 C -2.5 0.866025 0 0
M  V30 8 O -3.5 0.866025 0 0
M  V30 9 O -2 1.73205 0 0
M  V30 10 C -1 -1 0 0
M  V30 11 O -1.86603 -1.5 0 0
M  V30 12 O -0.133975 -1.5 0 0
M  V30 13 O 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 5
M  V30 3 2 2 3
M  V30 4 1 2 4
M  V30 5 1 5 6
M  V30 6 1 5 10
M  V30 7 1 5 13
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 2 10 11
M  V30 12 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)