butyl acetate

• ChemBase编号: 105734
• 分子式: C6H12O2
• 平均质量: 116.15828
• 单一同位素质量: 116.08372962
• SMILES: CCCCOC(=O)C
• Canonical SMILES: CCCCOC(=O)C
• InChI: InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
• InChIKey: DKPFZGUDAPQIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl acetate
• IUPAC系统名: Butyl ethanoate
• IUPAC传统名: butyl acetate
• 别名: 乙酸正丁酯; 乙酸正丁酯,半导体级; 乙酸正丁酯, HPLC级; 乙酸丁酯; Acetic acid n-butyl ester; n-Butyl acetate; n-Butyl acetate, Semiconductor Grade; n-Butyl acetate, HPLC Grade; · Acetic acid, n-butyl ester; · Butile; Butyl acetate; Butyl acetate; Acetic acid-n-Butyl Ester; Butyl Acetate; 1-Butylacetate; n-BUTYL ACETATE ACS REAGENT GRADE; N-BUTYL ACETATE, HPLC/SPECTRO GRADE

登记号

• CAS号: 123-86-4
• EC号: 204-658-1
• MDL号: MFCD00009445
• Beilstein号: 1741921
• 默克索引号: 141535
• PubChem SID: 24878221; 24900681; 24857288; 24856388; 24886532; 24869485; 24860016; 162092606; 24900682; 24865126
• PubChem CID: 31272
• CHEBI ID: 31328
• CHEMBL: 284391
• Chemspider ID: 29012
• FEMA编号: 2174
• KEGG ID: C12304
• 美国药典/FDA物质标识码: 464P5N1905
• 维基百科标题: Butyl_acetate
• 欧洲委员会编号: 194c; 194
• Flavis Number: 9.004

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.2464473
• LogD (pH = 7.4): 1.2464473
• Log P: 1.2464473
• 摩尔折射率: 31.2864 cm^3
• 极化性: 12.552849 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

• 溶解度: 10 g/L (20.0 °C) in water
• 外观: APHA: ≤10; Colorless liquid with fruity odor; Liquid
• 熔点: -76 °C; -77°C; -78 °C(lit.); -78°C
• 沸点: 124 - 128 °C at 1013 hPa; 124-126 °C(lit.); 124-126°C; 127°C
• 闪点: 23 °C; 25 °C (closed cup and DIN 51755); 25°C(77°F); 27°C (80.6°F); 73.4 °F; 74 °F
• 自燃点: 420 °C (DIN 51794); 790 °F
• 密度: .879 g/cm^3 at 20 °C; 0.88 g/cm^3; 0.88 g/mL at 25 °C(lit.); 0.881
• 折射率: 1.394 (20.0 °C); 1.3945; n20/D 1.394; n20/D 1.394(lit.); n20/D 1.3940-1.3960
• 蒸汽压: 10 mmHg ( 20 °C); 13 hPa at 20 °C; 15 mmHg ( 25 °C); 8 mmHg ( 20 °C)
• 蒸汽密度: 4 (vs air); 4.0 (air = 1); 4.01 (vs air)
• 紫外吸收波长: λ: 254 nm Amax: 1.0; λ: 256 nm Amax: 1.0; λ: 260 nm Amax: 0.20; λ: 275 nm Amax: 0.04; λ: 300 nm Amax: 0.02; λ: 320-400 nm Amax: 0.01
• 感官: banana; fruity; sweet; green; fruity

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: AF350000; AF7350000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1123; UN1123
• 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): 2; 3; III
• 澳大利亚Hazchem: 3Y
• 危险公开号: 10-66-67; R:10-36/37-53
• 安全公开号: 2-25; 25; S:9-16-26-29
• 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
• 主要危害: Flammable
• 爆炸极限: 7.6 %
• GHS危险声明: H226-H336
• GHS警示性声明: P210-P241-P261-P303+P361+P353-P405-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 1123 3/PG 2; UN 1123 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); FDA 21 CFR (175.105); FDA 21 CFR (175.320); FDA 21 CFR (177.1200)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥99.5%; ≥98%; ≥98.0%; ≥99%; ≥99% (GC); ≥99.0%; ≥99.5%; ≥99.5% (GC); ≥99.7% (GC); 99% min; 99.5%; 99.5+%; 99.7%; 99+%
• 级别: ACS; ACS reagent; analytical standard, for terpene analysis; anhydrous; CHROMASOLV® Plus; FG; for HPLC; Halal; HPLC; JIS special grade; Kosher; natural; NI; puriss. p.a.; REAGENT; ReagentPlus®; SAJ first grade; spectrophotometric grade
• 包装: ampule of 100 mg
• 适用性: passes test for reaction against H2SO4; suitable for atomic absorption spectrometry
• 蒸发残渣: <0.0005%; ≤0.001%
• 杂质: <0.005% water; ≤0.001% non-volatile matter; ≤0.0016 meq/g Titr. acid; ≤0.01% free acid (as CH3COOH); ≤0.05% water; ≤0.1% butyl formate (GC); ≤0.1% butyl propionate (GC); ≤0.1% n-butyl formate; ≤0.1% n-butyl propionate; ≤0.1% water; ≤0.1% water (Karl Fischer); ≤0.2% butyl alcohol (GC); ≤0.2% C4H9OH; ≤0.5% 1-butanol; H2SO4, passes test(darkened); substances darkened by H2SO4, in accordance
• 痕量阳离子: Al: ≤0.5 mg/kg; B: ≤0.02 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sn: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• 有效期: (limited shelf life, expiry date on the label)
• 提纯方法: glass distillation
• λ: H2O reference
• 线性分子式: CH3COO(CH2)3CH3

详细说明

MP Biomedicals - 02193885

ACS Reagent Grade
Purity: >99.5%

Sigma Aldrich - W217409

Biochem/physiol Actions
30ppm 时的味道
包装
1 kg in aluminum bottle
9 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - W217417

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4, 9 kg in steel drum

Sigma Aldrich - 270687

包装
1, 4, 4×4 L in glass bottle
100 mL in glass bottle
法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 287725

包装
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 402842

包装
1, 2, 2.5, 4×4 L in glass bottle
100, 500 mL in glass bottle
20 L in steel drum

Sigma Aldrich - 537454

包装
1, 4 L in glass bottle
20 L in steel drum
Application
Meets urethane grade requirements (H2O ≤ 0.05%)
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC