beta-Methyl-delta-valerolactone

HCID 79142CAS 1121-84-2

Substructure search Find similar structures

Basic information

Standard SMILES: CC1CCOC(=O)C1
InChIKey: YHTLGFCVBKENTE-UHFFFAOYSA-N
Molecular formula: C6H10O2
Average molar mass: 114.14 g/mol
Monoisotopic mass: 114.06807956

Overview

4-methyltetrahydro-2H-pyran-2-one has been reported in Nicotiana tabacum with data available.

Names & identifiers

Preferred name: beta-Methyl-delta-valerolactone
IUPAC: 4-methyloxan-2-one
English name: tetrahydro-4-methyl-2H-pyran-2-one
Molecular formula: C6H10O2
Molecular weight: 114.14

Names & synonyms

Tetrahydro-4-methyl-2H-pyran-2-oneEINECS 214-338-3DTXSID10862555NSC 32358RefChem:567909DTXCID00811299214-338-3beta-Methyl-delta-valerolactone4-Methyltetrahydro-2H-pyran-2-one1121-84-24-methyloxan-2-one2H-Pyran-2-one, tetrahydro-4-methyl-

Show more names

β-Methyl-δ-valerolacto3-Methyl-5-pentanolide3-Methyl-5-valerolactone3-Methyl-5-hydroxypentanoic acid lactone

MFCD001290644-methyltetrahydropyran-2-one(R)-4-Methyltetrahydro-2H-pyran-2-one(S)-4-Methyltetrahydro-2H-pyran-2-one4-METHYLTETRAHYDRO-2-PYRONENSC32358SCHEMBL27575SCHEMBL72507

Database identifiers

CAS: 1121-84-2
PubChem CID: 79142
DTXSID: DTXSID10862555
ChEMBL: CHEMBL457027
EC Number: 214-338-3
Nikkaji: J94.821G

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 98.7

Physicochemical properties

Boiling point: 90 °C · 90 °C(Press: 12 Torr)
Density: 1.044 g/cm3 · 1.044 g/cm3(Temp: 25 °C)
InChI: InChI=1S/C6H10O2/c1-5-2-3-8-6(7)4-5/h5H,2-4H2,1H3
InChIKey: YHTLGFCVBKENTE-UHFFFAOYSA-N
SMILES: C1(=O)OCCC(C)C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 305 · P305+P351+P338
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, 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.