2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)

C₆H₁₀O₈CAS 5949-29-1210.14 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₆H₁₀O₈
Molar mass: 210.14 g/mol
Exact mass: 210.0376 Da
Density: 1.5 g/mL
Melting point: 135 °C
Water solubility: 592 g/L (20 °C)
logP: -2.07Crippen estimate
Polar surface area: 163.6 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation14.2% of notifiers
H319 Causes serious eye irritation93.2% of notifiers
H335 May cause respiratory irritation45.3% of notifiers

Aggregated from 1,100 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5949-29-1

SMILES

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

InChIKey

YASYEJJMZJALEJ-UHFFFAOYSA-N

InChI

InChI=1S/C6H8O7.H2O/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);1H2

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

5 names

1,2,3-Propanetricarboxylic acid, 2-hydroxy-, hydrate (1:1)
Citric acid, monohydrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, monohydrate
2-Hydroxy-1,2,3-propanetricarboxylic acid monohydrate
Citronsyra mono E 33-8-80MLT

Work with 2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Citric acid77-92-9Anhydrous Trisodium citrate68-04-2Salt Potassium citrate866-84-2Salt Calcium citrate813-94-5Salt Ammonium ferric citrate1185-57-5Salt Disodium citrate144-33-2Salt Monosodium citrate18996-35-5Salt Piperazine citrate144-29-6Salt Triammonium citrate3458-72-8Salt Aluminium citrate31142-56-0Salt Clostilbegit50-41-9Salt Iron(III) citrate3522-50-7Salt

Similar compounds

1-Hydroxy-1-cyclopropanecarboxylic acid17994-25-152 % similar (R)-(-)-Citramalic acid6236-10-850 % similar 2,2-Dimethylsuccinic acid597-43-348 % similar 2,2-Difluorobutanedioic acid665-31-648 % similar 1-Hydroxy-cyclobutanecarboxylic acid41248-13-948 % similar Hydroxycitric acid6205-14-742 % similar 3-Hydroxy-3-methylglutaric acid503-49-142 % similar 3-Hydroxyisovaleric acid625-08-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Mucic acid526-99-8 Saccharic acid87-73-0

Elsewhere

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