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814-80-2 structure

Calcium lactate

Iupac Name:calcium;2-hydroxypropanoate
CAS No.:814-80-2
EINECS(EC#): 212-406-7
Molecular Weight:218.218
Molecular Formula:C6H10CaO6 (isomer)
1. Names and Identifiers
1.1 Synonyms

28305-25-1 2-Hydroxypropanoic acid calcium salt 2URQ2N32W3 5743-48-6 63690-56-2 814-80-2 AC1L214L AC1LAW36 AI3-04468 AKOS015837558 AN-260 Bis(2-hydroxypropanoic acid) calcium C6H10CaO6 calcium 2-hydroxypropanoate Calcium 2-hydroxypropanoate (1:2) calcium bis(2-hydroxypropanoate) Calcium dilactate Calcium DL-lactate calcium lactate Calcium Lactate [USAN:JAN] calcium lactate 5-hydrate Calcium Lactate FCC/USP Calcium lactate pentahydrate Calcium-2-hydroxypropionate Calphosan CAS-814-80-2 CCRIS 3669 CHEMBL2106111 Conclyte Ca Conclyte calcium CS-0021602 CTK2F8679 DB-023012 DB13231 DSSTox_CID_236 DSSTox_GSID_20236 DSSTox_RID_75451 DTXSID0020236 E 327 E-327 EC 212-406-7 EINECS 212-406-7 EINECS 227-266-2 FT-0623403 FT-0652809 Hemicalcium L-lactate HSDB 976 I14-1463 I14-6969 Ins No.327 INS-327 INS-327- KS-00000148 KSC358M7T Lactic acid, calcium salt (2:1) Lacticacid, calcium salt (2:1) (8CI) L-Cal LS-192480 LS-2396 MKJXYGKVIBWPFZ-UHFFFAOYSA-L NCGC00256365-01 NCGC00258929-01 P973 Pationic 1230 Pationic 1240 Prequist Powder Propanoic acid, 2-hydroxy-, calcium salt (2:1) Propanoicacid, 2-hydroxy-, calcium salt (2:1) Puracal PP/FCC Puracal PP/USP Q419693 RTR-032473 SC-75139 SCHEMBL4319 Tokal Tox21_201378 Tox21_302896 TR-032473 UNII-2URQ2N32W3

1.2 Inchi
InChI=1/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2
1.3 InChkey
MKJXYGKVIBWPFZ-UHFFFAOYSA-L
1.4 Canonical Smiles
CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]
1.5 Isomers Smiles
CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]
2. 3D Conformer
3. Properties
3.1 Appearance
White powder.
3.2 Melting Point
> 120
3.3 Boiling Point
227.6 °C at 760 mmHg
3.4 Refractive Index
INDEX OF REFRACTION: 1.470 (ALPHA), 1.510 (GAMMA); ELONGATION: +, EXTINCTION PARALLEL
3.5 Flash Point
109.9 °C
3.6 Solubility
Soluble
3.7 Color/Form
White, crystalline powder
3.8 Stability
Stable.
3.8 Stability
3.9 HS Code
2918110000
3.10 Storage temp
Keep tightly closed in a cool place in a tightly closed container.
3.11 Spectral properties
INDEX OF REFRACTION: 1.470 (ALPHA), 1.510 (GAMMA); ELONGATION: +, EXTINCTION PARALLEL
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
26-36/37/39
4.3 Safety

Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
TSCA Yes

4.4 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 80mg/kg (80mg/kg) ? International Journal of Toxicology. Vol. 17(Suppl,
mouse LDLo intravenous 140mg/kg (140mg/kg) ? Journal of the American Pharmaceutical Association. Vol. 27, Pg. 484, 1938.
rabbit LDLo intravenous 180mg/kg (180mg/kg) ? International Journal of Toxicology. Vol. 17(Suppl,

4.5 Formulations/Preparations
CALCIUM LACTATE USP; POWDER USP, TABLETS USP, 325 MG (42.25 MG CALCIUM), & 650 MG (84.5 MG CALCIUM)
Commercial prepn usually contains about 25% water, and on the anhydrous basis it is at least 98% pure.
GRADES: NF; FCC.
4.6 Exposure Standards and Regulations
Substance added directly to human food affirmed as generally recognized as safe (GRAS).
Calcium lactate used as a general purpose food additive is generally recognized as safe when used in accordance with good manufacturing or feeding practice.
4.7 Specification

Safety Statements:26-36/37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
4.8 Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H320 Causes eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

7. Synthesis Route
9. Computational chemical data
  • Molecular Weight:218.218g/mol
  • Molecular Formula:C6H10CaO6
  • Exact Mass:218.010329
  • Monoisotopic Mass:218.010329
  • Complexity:53.5
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:121
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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