CAS 6065-59-4 Diethyl pentylmalonate (HCID 80167)

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Basic information

CAS: 6065-59-4
Standard SMILES: CCCCCC(C(=O)OCC)C(=O)OCC
InChIKey: OQFYXOBMUBGANU-UHFFFAOYSA-N
Molecular formula: C12H22O4
Average molar mass: 230.3 g/mol
Monoisotopic mass: 230.15180918

Names & identifiers

Preferred name: Diethyl pentylmalonate
IUPAC: diethyl 2-pentylpropanedioate
English name: Diethyl pentylmalonate
Molecular formula: C12H22O4
Molecular weight: 230.3

Names & synonyms

Diethyl pentylmalonate6065-59-4diethyl 2-pentylmalonatediethyl 2-pentylpropanedioate1,3-diethyl 2-pentylpropanedioateDiethyln-amylmalonateEINECS 227-997-7NSC 30682NSC-30682DIETHYL N-AMYLMALONATE2-pentyl-malonicaciddiethylesterPentylmalonic acid diethyl ester

Show more names

DIETHYL AMYLMALONATEDiethyl n-pentylmalonateN-AMYLMALONIC ACID, DIETHYL ESTERDiethyl 2-pentylpropanedicarboxylate

n-pentylmalonic acid diethyl esterHexane-1,1-dicarboxylic acid diethyl esterDiethyl pentylpropanedioate2Z9BTV2J5ZSCHEMBL2824017SCHEMBL4416132SCHEMBL20917046DTXSID50209460

Database identifiers

CAS: 6065-59-4
PubChem CID: 80167
DTXSID: DTXSID50209460
UNII: 2Z9BTV2J5Z
EC Number: 227-997-7
Nikkaji: J127.743J

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 10
Heavy atoms: 16
Formal charge: 0
Complexity: 195

Physicochemical properties

Boiling point: 254 · 254-255 °C
Density: 0.963 · 0.9630
refractive index: 20 · n20/D 1.426
Flash point: 121 °C · 121 °C
storage temp.: Store at room temperature
pka: 13.23 · 13.23±0.46(Predicted)
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
Hazard Codes: Xi
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 23-24/25
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501