Delta-Valerolactone

HCID 10953CAS 26354-94-9

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Basic information

Standard SMILES: O=C1CCCCO1
InChIKey: OZJPLYNZGCXSJM-UHFFFAOYSA-N
Molecular formula: C5H8O2
Average molar mass: 100.12 g/mol
Monoisotopic mass: 100.0524295

Overview

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.

Names & identifiers

Preferred name: Delta-Valerolactone
IUPAC: oxan-2-one
English name: oxan-2-one
Molecular formula: C5H8O2
Molecular weight: 0

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 78.1

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Flavoring AgentsEU Flavoring substances

Physical DescriptionCBI; Liquid

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Regulatory Information · 6 items

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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%)

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 75,000 - <500,000 lb

Consumer UsesProcessing aids not otherwise specified

Industry UsesDispersing agent

General Manufacturing Information · 2 items

All Other Basic Organic Chemical Manufacturing

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

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Additional notes

DefinitionChEBI: 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.