5-butyloxolan-2-one

• ChemBase编号: 109251
• 分子式: C8H14O2
• 平均质量: 142.19556
• 单一同位素质量: 142.09937969
• SMILES: CCCCC1CCC(=O)O1
• Canonical SMILES: CCCCC1CCC(=O)O1
• InChI: InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
• InChIKey: IPBFYZQJXZJBFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyloxolan-2-one
• IUPAC传统名: 5-butyloxolan-2-one
• 别名: γ-辛内酯; 1,4-辛内酯; 4-羟基辛酸; γ-辛内酯; 1,4-辛内酯; γ-OCTALACTONE; γ-Octanoic lactone; γ-Octalactone; 4-Hydroxy octanoic acid; Octano-1,4-lactone; γ-Octanoic lactone; 4-Hydroxyoctanoic acid lactone; gamma-Octalactone; gamma-Octanolactone

登记号

• CAS号: 104-50-7
• EC号: 203-208-1
• MDL号: MFCD00005402
• PubChem SID: 24897992; 24901332; 24901331; 162094925
• PubChem CID: 7704
• FEMA编号: 2796
• 欧洲委员会编号: 2274c; 2274
• Flavis Number: 10.022

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9777861
• LogD (pH = 7.4): 1.9777861
• Log P: 1.9777861
• 摩尔折射率: 38.4529 cm^3
• 极化性: 15.5047455 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 233-235°C; 234 °C(lit.)
• 闪点: 113 °C; 126°C(259°F); 235.4 °F
• 密度: 0.981; 0.981 g/mL at 25 °C(lit.)
• 折射率: 1.444; n20/D 1.444(lit.)
• 感官: coconut; creamy; herbaceous; peach

安全信息

• RTECS编号: LU3562000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/37/38; 38; R:36/37/38
• 安全公开号: 26-37; 26-37/39; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315; H315-H319-H335-H303
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97%; 97%; 98%
• 级别: FG; Halal; Kosher; natural; NI
• Empirical Formula (Hill Notation): C8H14O2

详细说明

MP Biomedicals - 05210340

MP Biomedicals Rare Chemical collection

Sigma Aldrich - O4008

包装
25 g in glass bottle

Sigma Aldrich - W279609

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

Sigma Aldrich - W279617

包装
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle