methyl nonanoate

• ChemBase编号: 1407
• 分子式: C10H20O2
• 平均质量: 172.2646
• 单一同位素质量: 172.14632988
• SMILES: C(=O)(CCCCCCCC)OC
• Canonical SMILES: CCCCCCCCC(=O)OC
• InChI: InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
• InChIKey: IJXHLVMUNBOGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl nonanoate
• IUPAC传统名: methyl nonanoate (ester); methyl nonanoate
• 别名: 甲基壬酸酯; 壬酸甲酯; Nonanoic acid methyl ester; Methyl pelargonate; Methyl nonanoate; Methyl Nonanoate (Ester)

登记号

• CAS号: 1731-84-6
• EC号: 217-052-7
• MDL号: MFCD00009569
• Beilstein号: 1754521
• PubChem SID: 46507519; 24854766; 24886979; 160964867; 24901290; 24886980
• PubChem CID: 15606
• FEMA编号: 2724
• 欧洲委员会编号: 389
• Flavis Number: 9.108

理论计算性质

JChem

• LogD (pH = 5.5): 3.290496
• LogD (pH = 7.4): 3.290496
• Log P: 3.290496
• 摩尔折射率: 49.6457 cm^3
• 极化性: 19.910816 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0

ALOGPS 2.1

• Log P: 3.96
• LOG S: -3.58
• 溶解度: 4.55e-02 g/l

分子性质

理化性质

• 沸点: 213-214 °C(lit.)
• 闪点: 188.6 °F; 189 °F; 87 °C
• 密度: 0.875 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.421(lit.); n20/D 1.422
• 感官: coconut; wine-like; nutty

安全信息

• RTECS编号: RA6906000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97%; ≥98%; ≥98.5% (GC); ≥99.8% (GC); 98%
• 级别: analytical standard; Kosher; NI; puriss.
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3(CH2)7COOCH3

详细说明

DrugBank - DB01631

Drug information: experimental

Sigma Aldrich - 245895

包装
10 g in glass bottle

Sigma Aldrich - W272418

包装
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in poly drum