5-ethyloxolan-2-one

• ChemBase编号: 90538
• 分子式: C6H10O2
• 平均质量: 114.1424
• 单一同位素质量: 114.06807956
• SMILES: O1C(CC)CCC1=O
• Canonical SMILES: CCC1CCC(=O)O1
• InChI: InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3
• InChIKey: JBFHTYHTHYHCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyloxolan-2-one
• IUPAC传统名: gamma-hexalactone
• 别名: γ-己醇内酯; γ-乙基-γ-丁内酯; γ-己内酯; γ-己内酯; 5-Ethyldihydro-2(3H)-furanone; gamma-Hexanolactone; gamma-Caprolactone; γ-Ethyl-γ-butyrolactone; γ-Caprolactone; γ-CAPROLACTONE; gamma-Caprolactone; γ-Caprolactone; γ-Hexalactone; γ-HEXALACTONE

登记号

• CAS号: 695-06-7
• EC号: 211-778-8
• MDL号: MFCD00005401
• Beilstein号: 6114822; 107260
• PubChem SID: 24852863; 24858149; 162077335; 24901142
• PubChem CID: 12756
• FEMA编号: 2556
• 欧洲委员会编号: 2254
• Flavis Number: 10.021

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.0886487
• LogD (pH = 7.4): 1.0886487
• Log P: 1.0886487
• 摩尔折射率: 29.2509 cm^3
• 极化性: 11.834835 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -18°C
• 沸点: 218-219°C; 219 °C(lit.); 219°C
• 闪点: 208.4 °F; 98 °C; 98°C; 98°C(208°F)
• 密度: 1.023 g/mL at 25 °C(lit.); 1.025; 1.027
• 折射率: 1.4390; n20/D 1.439; n20/D 1.439(lit.)
• 感官: herbaceous; sweet

安全信息

• 保存注意事项: Irritant
• RTECS编号: LU4220000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36
• 安全公开号: 26
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P280-P264-P305+P351+P338-P337+P313; P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

药理学性质

• 相关基因信息: human ... CYP1A2(1544)
• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97.0% (GC); ≥98%; 98%
• 级别: FG; Halal; Kosher; NI; purum
• Empirical Formula (Hill Notation): C6H10O2

详细说明

MP Biomedicals - 05215753

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05209758

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 303836

包装
25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 303836.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W255602

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5, 10 kg in poly drum