CAS 16507-02-1 Methyl 4-methyl-4-nitropentanoate (HCID 247995)

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Basic information

CAS: 16507-02-1
Standard SMILES: COC(=O)CCC(C)(C)[N+](=O)[O-]
InChIKey: MROVMGGCWUQHMR-UHFFFAOYSA-N
Molecular formula: C7H13NO4
Average molar mass: 175.18 g/mol
Monoisotopic mass: 175.0844579

Names & identifiers

Preferred name: Methyl 4-methyl-4-nitropentanoate
IUPAC: methyl 4-methyl-4-nitropentanoate
English name: Methyl 4-methyl-4-nitropentanoate
Molecular formula: C7H13NO4
Molecular weight: 175.18

Names & synonyms

Methyl 4-methyl-4-nitropentanoate16507-02-1Pentanoic acid, 4-methyl-4-nitro-, methyl esterMethyl 4-nitro-4-valerateDTXSID30289780Valeric acid, 4-methyl-4-nitro-, methyl esterRefChem:157631DTXCID20240926627-862-6MROVMGGCWUQHMR-UHFFFAOYSA-NMFCD00047757methyl 4-methyl-4-nitro-pentanoate

Show more names

Methyl 4-methyl-4-nitropentanoate 96%Methyl 4-methyl-4-nitropentanoate ,98%4-methyl-4-nitro-valeric acid methyl ester4-Methyl-4-nitropentanoic acid methyl ester

LS-04188CS-01637594-nitro-4-methylpentanoic acid, methyl esterMETHYL4-METHYL-4-NITROPENTANOATE4-nitro-4-methylpentanoic acid methyl estermethyl 4-methNSC639134-methyl-4-nitro-pentanoic acid methyl ester

Database identifiers

CAS: 16507-02-1
PubChem CID: 247995
DTXSID: DTXSID30289780
EC Number: 627-862-6
Nikkaji: J129.138F

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 182

Physicochemical properties

Boiling point: 79 °C/1 · 79 °C/1 mmHg (lit.)
Density: 1.114 g/mL · 1.114 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.441(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Store at room temperature
form: liquid
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C7H13NO4/c1-7(2,8(10)11)5-4-6(9)12-3/h4-5H2,1-3H3
InChIKey: MROVMGGCWUQHMR-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCC(C)([N+]([O-])=O)C
UNSPSC Code: 12352100 · 12352100
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

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.