CAS 20442-70-0 Cesium pivalate (HCID 583616)

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Basic information

CAS: 20442-70-0
Standard SMILES: CC(C)(C)C(=O)[O-].[Cs+]
InChIKey: LGVUAXNPXVXCCW-UHFFFAOYSA-M
Molecular formula: C5H9CsO2
Average molar mass: 234.03 g/mol
Monoisotopic mass: 233.96570643

Names & identifiers

Preferred name: Cesium pivalate
IUPAC: cesium 2,2-dimethylpropanoate
English name: Cesium 2,2-dimethylpropanoate, Cesium trimethylacetate
Molecular formula: C5H11CsO2
Molecular weight: 236.05

Names & synonyms

Cesium pivalate20442-70-0DTXSID00342654RefChem:333632DTXCID60293734628-015-3Cesium trimethylacetatecesium 2,2-dimethylpropanoatecesium;2,2-dimethylpropanoateC5H9CsO2MFCD10567040SCHEMBL101921

Show more names

Pivalic acid cesium saltCesiuM pivalate 98%Trimethylacetic Acid Cesium Salt2,2-Dimethylpropionic Acid Cesium Salt2,2-Dimethylpropanoic acid cesium saltCesium 2,2-dimethylpropanoate, Cesium trimethylacetate

Cesium 2,2-Dimethylpropionatecesium 2,2-dimethyl-propionatecaesium(1+) 2,2-dimethylpropanoateAKOS025294859C3230T70538EN300-7596559Cesiumpivalate

Database identifiers

CAS: 20442-70-0
PubChem CID: 583616
DTXSID: DTXSID00342654
EC Number: 628-015-3
Nikkaji: J144.585E

Properties

Computed structural properties

Topological polar surface area: 40.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 82.9

Physicochemical properties

Melting point: 344 · 344-348 °C
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
color: White to Almost white
InChI: 1S/C5H10O2.Cs/c1-5(2,3)4(6)7;/h1-3H3,(H,6,7);/q;+1/p-1
InChIKey: LGVUAXNPXVXCCW-UHFFFAOYSA-M
SMILES: [Cs+].CC(C)(C)C([O-])=O
CAS DataBase Reference: 20442 · 20442-70-0
UNSPSC Code: 12352302 · 12352302
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2915.60.5000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesCesium 2,2-Dimethylpropanoate is used in preparation of Tetrahydrocyclopropa[b]naphthalenones.Pivalic Acid is a metabolite of oral cephem (β-lactam) antibiotics such as S-1108, containing pivaloyl moieties.