6-pentyloxan-2-one

• ChemBase编号: 90468
• 分子式: C10H18O2
• 平均质量: 170.24872
• 单一同位素质量: 170.13067982
• SMILES: O1C(CCCC1=O)CCCCC
• Canonical SMILES: CCCCCC1CCCC(=O)O1
• InChI: InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
• InChIKey: GHBSPIPJMLAMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-pentyloxan-2-one
• IUPAC传统名: delta-decalactone
• 别名: δ-癸内酯; (±)-δ-戊基-δ-戊内酯; (±)-6-戊基-2H-四氢吡喃-2-酮; (±)-丁位癸内酯; 5-羟基癸酸δ-内酯; δ-癸内酯; 丁位癸内酯; (±)-丁位癸内酯; delta-Decanolactone; 6-pentyltetrahydro-2H-pyran-2-one; delta-DECALACTONE; δ-Decanolactone; (±)-δ-Pentyl-δ-valerolactone; (±)-5-Decanolide; (±)-6-Pentyltetrahydro-2H-pyran-2-one; 5-Hydroxydecanoic acid δ-lactone; δ-Decalactone; 5-Decanolide; (±)-5-Decanolide; delta-Decalactone; 5-Decanolide; delta-Decanolactone

登记号

• CAS号: 705-86-2
• EC号: 211-889-1
• MDL号: MFCD00006649
• Beilstein号: 117520
• PubChem SID: 24901015; 24857954; 24845004; 24901014; 162077273
• PubChem CID: 12810
• FEMA编号: 2361
• 欧洲委员会编号: 621
• Flavis Number: 10.007

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8669233
• LogD (pH = 7.4): 2.8669233
• Log P: 2.8669233
• 摩尔折射率: 47.6549 cm^3
• 极化性: 19.182886 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -25°C; -27 °C(lit.)
• 沸点: 117-120 °C/0.02 mmHg(lit.); 117-120°C/0.02mm; 117-120°C/0.02m
• 闪点: >110°C; >113 °C; >235.4 °F; 145°C(293°F)
• 密度: 0.954; 0.954 g/mL at 25 °C(lit.); 0.971
• 折射率: 1.4580; n20/D 1.458; n20/D 1.458(lit.)
• 感官: apricot; butter; coconut; creamy; fruity; fatty; nutty; peach; plum; sweet; wine-like; butter; coconut; creamy; fruity; peach; plum; sweet; wine-like

安全信息

• 保存注意事项: Irritant
• RTECS编号: UQ1355000
• 德国WGK号: 1
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves
• 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: ≥98%; ≥98.0% (GC); 95+%; 97%
• 级别: analytical standard; FG; Halal; Kosher; natural; NI
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O2
• 分类: Derivatives & analogs of Natural Compounds

详细说明

MP Biomedicals - 05226255

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W236128

General description
天然存在：雪利酒、白葡萄酒、芒果、木薯、罗甘莓和新鲜李子。
包装
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - W236101

Other Notes
天然存在：雪利酒、白葡萄酒、芒果、木薯、罗甘莓和新鲜李子。
包装
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 298069

包装
100 mL in glass bottle