3-methylbutyl acetate

• ChemBase编号: 104196
• 分子式: C7H14O2
• 平均质量: 130.18486
• 单一同位素质量: 130.09937969
• SMILES: CC(C)CCOC(=O)C
• Canonical SMILES: CC(CCOC(=O)C)C
• InChI: InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
• InChIKey: MLFHJEHSLIIPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylbutyl acetate
• IUPAC传统名: banana oil
• 别名: 3-甲基-1-丁醇乙酸酯; 乙酸异戊酯; 醋酸异戊酯; 乙酸异戊酯; Isoamyl acetate; Isoamyl acetate; Isopentyl acetate; Acetic acid 3-methylbutyl ester; Isopentyl acetate; ISOAMYL ACETATE; ISO-AMYL ACETATE, ACS GRADE; Isopentyl Alcohol Acetate; Bananan Oil; Pear Oil; ISO-AMYL ACETATE, CERTIFIED GRADE; banana oil; isopentyl ethanoate; pear essence; 3-methylbutyl acetate; 3-methylbutyl ethanoate; Acetic acid isopentyl ester

登记号

• CAS号: 123-92-2
• EC号: 204-662-3
• MDL号: MFCD00008946
• Beilstein号: 1744750
• 默克索引号: 145111
• PubChem SID: 24847106; 24858550; 24900822; 162091556; 24887507; 24900821
• PubChem CID: 31276
• CHEBI ID: 31725
• CHEMBL: 42013
• Chemspider ID: 29016
• FEMA编号: 2055
• KEGG ID: C12296
• 美国药典/FDA物质标识码: Z135787824
• 维基百科标题: Isoamyl_acetate
• 欧洲委员会编号: 214; 214c
• Flavis Number: 9.024

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.5334665
• LogD (pH = 7.4): 1.5334665
• Log P: 1.5334665
• 摩尔折射率: 35.835 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: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -78 °C(lit.); -78°C; -78.5 °C (-109 °F); -78.5°C; -78°C
• 沸点: 142 °C (288 °F); 142 °C/756 mmHg(lit.); 142°C; 142°C
• 闪点: 25 °C; 25°C; 25°C(77°F); 77 °F
• 自燃点: 360 °C (680 °F); 680 °F
• 密度: 0.876; 0.876 at 20 °C (water = 1); 0.876 g/cm^3; 0.876 g/ml; 0.876 g/mL at 25 °C(lit.)
• 折射率: 1.400; n20/D 1.4(lit.); n20/D 1.400
• 蒸汽压: 4 mm Hg (0.533 kPa) at 20 °C, 1 mm Hg at 0 °C, 10 mm Hg at 35.2 °C, 40 mm Hg at 62.1 °C, 100 mm; 5 mmHg ( 25 °C)
• 蒸汽密度: 4.49 (air = 1); 4.5 (vs air)
• 感官: banana; pear; banana; sweet

安全信息

• 保存条件: Room Temperature (15-30°C), Store Under Nitrogen
• RTECS编号: NS9800000
• 欧盟危险性物质标志: 易燃性(Flammable) (F)
• 联合国危险货物编号: 1104; UN1104
• 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
• 澳大利亚Hazchem: 3Y
• 危险公开号: 10-66; R:10
• 安全公开号: 23-25; S:9-16; S:9-16-29
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 129
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• NFPA704:
  

  3

  1

  0
• 爆炸极限: 7.5 %
• GHS危险声明: H226; H226-H315-H335; H226-H335
• GHS警示性声明: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P261
• 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 1104 3/PG 3
• 欧盟补充危害声明: Repeated exposure may cause skin dryness or cracking.
• 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: ≥93.0%; ≥95%; ≥97%; ≥97.0% (GC); ≥98% (GC); ≥98.0%; ≥99%; ≥99.7% (GC); 70% isoamyl acetate basis; 98%; 99%, cont. ca 10% other isomers
• 级别: ACS; analytical standard, for terpene analysis; anhydrous; FG; Halal; Kosher; natural; NI; puriss.; purum; reagent grade; SAJ first grade; SAJ special grade
• 蒸发残渣: <0.0005%
• 杂质: <0.005% water; ≤0.005% non-volatile matter; ≤0.02% free acid (as CH3COOH); ≤0.1% water (Karl Fischer); 30% 2-methylbutyl acetate
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3COOCH2CH2CH(CH3)2

详细说明

MP Biomedicals - 02155077

(Acetic acid 3-methylbutyl ester) 1 ml = approx. 0.87 g Pheromone for Lobesia botrana and Manduca sexta. Also sting pheromone for Apis mellifera.

MP Biomedicals - 05211809

MP Biomedicals Rare Chemical collection

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玻璃瓶包装
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20 L in steel drum