CAS 5693-62-9 o-Methylvalerolactim (HCID 138567)

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Basic information

CAS: 5693-62-9
Standard SMILES: COC1=NCCCC1
InChIKey: YNTUHDRALXNDEQ-UHFFFAOYSA-N
Molecular formula: C6H11NO
Average molar mass: 113.16 g/mol
Monoisotopic mass: 113.08406397

Names & identifiers

Preferred name: o-Methylvalerolactim
IUPAC: 6-methoxy-2,3,4,5-tetrahydropyridine
English name: O-Methylvalerolactim
Molecular formula: C6H11NO
Molecular weight: 113.16

Names & synonyms

6-methoxy-2,3,4,5-tetrahydropyridine5693-62-9o-MethylvalerolactimDTXSID00205477RefChem:855297DTXCID00127968671-822-0MFCD007924252,3,4,5-tetrahydro-6-methoxypyridinePyridine, 2,3,4,5-tetrahydro-6-methoxy-3,4,5,6-Tetrahydro-2-methoxypyridinePyridine, 2,3,4,5-tetrahydro-6-methoxy

Show more names

2-Methylvalericacidanhydrideo-methylvalerolactimsynprotec

Z729471270O-methyl valerolactim2-methoxy-3,4,5,6-tetrahydropyridineO-Methylpentanolactim6-methoxy-2,3,4,5-tetrahydro-pyridineFT-0635809SCHEMBL343554STL299810

Database identifiers

CAS: 5693-62-9
PubChem CID: 138567
DTXSID: DTXSID00205477
EC Number: 671-822-0
Nikkaji: J877.150B

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 21.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 98.7

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Boiling point: 34 °C · 34 °C(Press: 9 Torr)
Density: 1.02 · 1.02±0.1 g/cm3(Predicted)
refractive index: 1.455 · 1.455
storage temp.: 2 · 2-8°C
pka: 5.94 · 5.94±0.20(Predicted)
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.