3-methyl-2-pentylcyclopent-2-en-1-one

• ChemBase编号: 109914
• 分子式: C11H18O
• 平均质量: 166.26002
• 单一同位素质量: 166.1357652
• SMILES: CCCCCC1=C(C)CCC1=O
• Canonical SMILES: CCCCCC1=C(C)CCC1=O
• InChI: InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3
• InChIKey: YCIXWYOBMVNGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-pentylcyclopent-2-en-1-one
• IUPAC传统名: 3-methyl-2-pentylcyclopent-2-en-1-one
• 别名: 3-甲基-2-戊基-2-环戊烯-1-酮; 二氢茉莉酮; 3-Methyl-2-n-pentylcyclopent-2-en-1-one; DIHYDROJASMONE; 3-Methyl-2-pentyl-2-cyclopenten-1-one; Dihydrojasmone

登记号

• CAS号: 1128-08-1
• EC号: 214-434-5
• MDL号: MFCD00036480
• Beilstein号: 1906471
• PubChem SID: 24901874; 162095778; 24844974
• PubChem CID: 62378
• FEMA编号: 3763
• Flavis Number: 7.14

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.4586356
• LogD (pH = 7.4): 3.4586356
• Log P: 3.4586356
• 摩尔折射率: 51.7828 cm^3
• 极化性: 20.105305 Å^3
• 极化表面积: 17.07 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

• 沸点: 120-121 °C/12 mmHg(lit.); 120-121°C/12mm
• 闪点: 121°C(250°F); 204.8 °F; 96 °C
• 密度: 0.91; 0.916 g/mL at 25 °C(lit.)
• 折射率: 1.479; n20/D 1.479(lit.); n20/D 1.481
• 感官: green; fruity; floral

安全信息

• RTECS编号: GY7302000
• 德国WGK号: 2
• TSCA收录: 是
• GHS危险声明: H303
• GHS警示性声明: P312
• 个人保护装置: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; ≥98.0% (GC); 97%
• 级别: analytical standard, for terpene analysis; Halal; Kosher
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3(CH2)4C5H4(CH3)(=O)

详细说明

MP Biomedicals - 05213019

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W376302

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