methyl hexanoate

• ChemBase编号: 102607
• 分子式: C7H14O2
• 平均质量: 130.18486
• 单一同位素质量: 130.09937969
• SMILES: CCCCCC(=O)OC
• Canonical SMILES: CCCCCC(=O)OC
• InChI: InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
• InChIKey: NUKZAGXMHTUAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl hexanoate
• IUPAC传统名: methyl hexanoate
• 别名: 己酸甲基酯; 甲基己酸酯; 己酸甲酯; METHYL CAPROATE; Methyl hexanoate; CAPROIC ACID METHYL ESTER; CAPROIC ACID METHYL ESTER; METHYL CAPROATE; Methyl hexanoate; Hexanoic acid methyl ester

登记号

• CAS号: 106-70-7
• EC号: 203-425-1
• MDL号: MFCD00009510
• Beilstein号: 1744683
• PubChem SID: 24852929; 24855443; 162089957; 24901277; 24852927; 24901278
• PubChem CID: 7824
• FEMA编号: 2708
• 欧洲委员会编号: 319; 319c
• Flavis Number: 9.069

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9567902
• LogD (pH = 7.4): 1.9567902
• Log P: 1.9567902
• 摩尔折射率: 35.8427 cm^3
• 极化性: 14.389824 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -71 °C(lit.); -71°C
• 沸点: 149-151 °C; 150-151°C; 151 °C(lit.)
• 闪点: 109.4 °F; 43 °C; 45°C(113°F)
• 密度: 0.88 g/ml; 0.884 g/mL at 20 °C(lit.); 0.885; 0.885 g/mL at 25 °C(lit.)
• 折射率: 1.4050; n20/D 1.405; n20/D 1.405(lit.)
• 感官: ethereal; pineapple; pineapple; ethereal

安全信息

• RTECS编号: MO8401400
• 联合国危险货物编号: 3272; UN3272
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10
• 安全公开号: 24/25
• TSCA收录: 是
• GHS危险品标识: GHS02
• GHS警示词: Warning
• GHS危险声明: H226
• GHS警示性声明: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ~99%; ≥99%; ≥99.0% (GC); ≥99.8% (GC); 99%
• 级别: analytical standard; FG; Halal; Kosher; natural; NI; puriss.
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3(CH2)4COOCH3

详细说明

MP Biomedicals - 02102311

Purity: ~99%
1 ml = 0.88

MP Biomedicals - 05209763

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W270814

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

Sigma Aldrich - 259942

包装
100, 500 mL in glass bottle