Record Information
Version1.0
Creation date2010-04-08 22:04:45 UTC
Update date2018-01-23 18:46:41 UTC
Primary IDFDB000881
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalcium lactate
DescriptionAntioxidant, buffer, dough conditioner, yeast nutrient, firming agent, preservative used in food and beverages and other food uses. Dietary supplement (Ca source) Calcium lactate is a white crystalline salt made by the action of lactic acid on calcium carbonate. It is used in foods (as a baking powder) and given medicinally. Its E number is E327. Calcium lactate is found in many foods, some of which are bayberry, abalone, yautia, and banana.
CAS Number814-80-2
Structure
Thumb
Synonyms
SynonymSource
2-Hydroxypropionic acidChEBI
Lactic acidChEBI
LactateKegg
2-HydroxypropionateGenerator
2-HydroxypropanoateGenerator
2 Hydroxypropanoic acidHMDB
2 Hydroxypropionic acidHMDB
Ammonium lactateHMDB
D Lactic acidHMDB
D-Lactic acidHMDB
L Lactic acidHMDB
L-Lactic acidHMDB
Lactate, ammoniumHMDB
Sarcolactic acidHMDB
2-Hydroxypropanoic acidMeSH
2-Hydroxypropanoic acid calcium saltbiospider
Aurate(1-), tetrachloro-, sodiumbiospider
Calcarea lacticabiospider
Calcium 2-hydroxypropanoate (1:2)biospider
calcium bis(2-hydroxypropanoate)biospider
Calcium dilactatebiospider
Calcium lactate [usan:jan]biospider
Calcium lactate pentahydratebiospider
Calcium lactate, JAN, USANdb_source
Calphosanbiospider
Conclyte calciumbiospider
E327db_source
Hemicalcium l-lactatebiospider
Lactic Acid, Calcium Salt (2:1)biospider
Propanoic acid, 2-hydroxy-, calcium salt (2:1)biospider
Predicted Properties
PropertyValueSource
Water Solubility562 g/LALOGPS
logP-0.79ALOGPS
logP-0.47ChemAxon
logS0.79ALOGPS
pKa (Strongest Acidic)3.78ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity18.84 m³·mol⁻¹ChemAxon
Polarizability8.05 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H6O3
IUPAC name2-hydroxypropanoic acid
InChI IdentifierInChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)
InChI KeyJVTAAEKCZFNVCJ-UHFFFAOYSA-N
Isomeric SMILESCC(O)C(O)=O
Average Molecular Weight90.0779
Monoisotopic Molecular Weight90.031694058
Classification
Description belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassAlpha hydroxy acids and derivatives
Direct ParentAlpha hydroxy acids and derivatives
Alternative Parents
Substituents
  • Alpha-hydroxy acid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-014i-1900000000-e4b0458c1830f2273dbfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kb-9000000000-e9462d6d6eeac598b73bView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00kb-0900000000-31df199e59f138c8cc73View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-01b9-9620000000-f7faa7db9c1be3d9d975View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9000000000-d5da3d894fa63e70ca23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-02a1cd4a8992ca170923View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9000000000-aea7835dfa5a89c7ad72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05dj-9000000000-853c8ae85554cbf4f3aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-02a1cd4a8992ca170923View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9000000000-aea7835dfa5a89c7ad72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05dj-9000000000-853c8ae85554cbf4f3aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-02a1cd4a8992ca170923View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9000000000-aea7835dfa5a89c7ad72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05dj-9000000000-853c8ae85554cbf4f3aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-02a1cd4a8992ca170923View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9000000000-aea7835dfa5a89c7ad72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05dj-9000000000-853c8ae85554cbf4f3aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-02a1cd4a8992ca170923View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9000000000-aea7835dfa5a89c7ad72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05dj-9000000000-853c8ae85554cbf4f3aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b6d22eee857dbd8c67c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-9000000000-79419ab380c5c954afa8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-1ab6a665296f80ee0127View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b6d22eee857dbd8c67c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-9000000000-79419ab380c5c954afa8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-1ab6a665296f80ee0127View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b6d22eee857dbd8c67c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-9000000000-79419ab380c5c954afa8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-1ab6a665296f80ee0127View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b6d22eee857dbd8c67c1View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-6b805941ef8da414e517View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID13144
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDCVR18-C:BLO84-B
EAFUS ID465
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1098131
SuperScent IDNot Available
Wikipedia IDCalcium_lactate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference