Delta-Valerolactone

HCID 10953CAS 26354-94-9

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Grundinformationen

Standard-SMILES: O=C1CCCCO1
InChIKey: OZJPLYNZGCXSJM-UHFFFAOYSA-N
Summenformel: C5H8O2
Durchschnittliche Molmasse: 100,12 g/mol
Monoisotopische Masse: 100,0524295

Überblick

5-valerolactone is the simplest member of the class of delta-lactone that is tetrahydro-2H-pyran substituted by an oxo group at position 2. It derives from a hydride of an oxane.

Namen und Bezeichner

Bevorzugter Name: Delta-Valerolactone
IUPAC: oxan-2-one
Englischer Name: oxan-2-one
Summenformel: C5H8O2
Molmasse: 0

Namen und Synonyme

delta-Valerolactone542-28-9TETRAHYDRO-2H-PYRAN-2-ONE5-Valerolactone2H-Pyran-2-one, tetrahydro-DTXSID6044438NSC-624714V1X9149LDTXCID4024438CHEBI:16545RefChem:585696208-807-1

Weitere Namen anzeigen

oxan-2-onetetrahydropyran-2-oneTetrahydro-2-pyranonedelta-Valeryllactone26354-94-9.delta.-ValerolactoneValerolactone1-Oxacyclohexan-2-one

Datenbank-Bezeichner

CAS: 26354-94-9、542-28-9
PubChem CID: 10953
DTXSID: DTXSID6044438
ChEMBL: CHEMBL452383
ChEBI: CHEBI:16545
UNII: 14V1X9149L
EC Number: 208-807-1
Nikkaji: J6.398C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 78,1

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

Flavoring AgentsEU Flavoring substances

Physical DescriptionCBI; Liquid

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H318 (99.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 683 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 6 Einträge

Chemical: 2H-Pyran-2-one, tetrahydro-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2H-Pyran-2-one, tetrahydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2H-Pyran-2-one, tetrahydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 01-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11299

Tetrahydro-2H-pyran-2-one: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesEye Dam. 1 (99.4%)