6-heptyloxan-2-one

• ChemBase编号: 90510
• 分子式: C12H22O2
• 平均质量: 198.30188
• 单一同位素质量: 198.16197994
• SMILES: O1C(CCCCCCC)CCCC1=O
• Canonical SMILES: CCCCCCCC1CCCC(=O)O1
• InChI: InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3
• InChIKey: QRPLZGZHJABGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-heptyloxan-2-one
• IUPAC传统名: delta-dodecalactone
• 别名: (±)-δ-庚基-δ-戊内酯; (±)-6-庚基四氢-2H-吡喃-2-酮; (±)-丁位十二内酯; 5-羟基十二烷酸 δ-内酯; δ-十二内酯; (±)-丁位十二内酯; 丁位十二内酯; delta-Dodecanolactone; 5-Dodecanolide; 6-(Hept-1-yl)tetrahydro-2H-pyran-2-one; delta-DODECALACTONE; 6-heptyltetrahydro-2H-pyran-2-one; (±)-δ-Heptyl-δ-valerolactone; (±)-5-Dodecanolide; (±)-6-Heptyltetrahydro-2H-pyran-2-one; 5-Hydroxydodecanoic acid δ-lactone; δ-Dodecalactone; (±)-5-Dodecanolide; 1,5-Dodecanolide; 5-Hydroxydodecanoic acid lactone; delta-Dodecanolactone; 5-Dodecanolide

登记号

• CAS号: 713-95-1
• EC号: 211-932-4
• MDL号: MFCD00006651
• Beilstein号: 1282749
• PubChem SID: 162077307; 24845067; 24901048; 24857955
• PubChem CID: 12844
• FEMA编号: 2401
• 欧洲委员会编号: 624
• Flavis Number: 10.008

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7560606
• LogD (pH = 7.4): 3.7560606
• Log P: 3.7560606
• 摩尔折射率: 56.8569 cm^3
• 极化性: 22.865665 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -12 °C(lit.); -12°C; -7°C
• 沸点: 126°C/1mm; 140-141 °C/1 mmHg(lit.); 288°C
• 闪点: >110°C; 113 °C; 165°C(329°F); 235.4 °F
• 密度: 0.942; 0.942 g/mL at 25 °C(lit.); 0.950
• 折射率: 1.4600; n20/D 1.460; n20/D 1.460(lit.)
• 感官: butter; cheese; coconut; creamy; oily; peach; wine-like

安全信息

• 保存注意事项: Irritant
• RTECS编号: UQ0850000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38; 36/38
• 安全公开号: 26-37; 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-H319; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 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: ≥98%; ≥98.0% (GC); 98%; 99%
• 级别: analytical standard; FG; Halal; Kosher; NI
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12H22O2

详细说明

MP Biomedicals - 05226378

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 298077

包装
5, 100, 500 mL in glass bottle

Sigma Aldrich - W240109

Biochem/physiol Actions
10ppm 时的味道
Other Notes
天然存在：蓝奶酪、热黄油、猪油、朗姆酒、雪利酒和奶酪。
包装
1 kg in poly bottle
5 kg in poly drum
1 sample in glass bottle
10 kg in comp drum