Delta-Valerolactone

HCID 10953CAS 26354-94-9

基本情報

標準SMILES: O=C1CCCCO1
InChIKey: OZJPLYNZGCXSJM-UHFFFAOYSA-N
分子式: C5H8O2
平均分子量: 100.12 g/mol
単同位体質量: 100.0524295

概要

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.

名称と識別子

優先名称: Delta-Valerolactone
IUPAC: oxan-2-one
英語名: oxan-2-one
分子式: C5H8O2
分子量: 0

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: -0.3
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 78.1

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

Flavoring AgentsEU Flavoring substances

Physical DescriptionCBI; Liquid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 6 件

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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