propyl acetate

• ChemBase编号: 1445
• 分子式: C5H10O2
• 平均质量: 102.1317
• 单一同位素质量: 102.06807956
• SMILES: CCCOC(=O)C
• Canonical SMILES: CCCOC(=O)C
• InChI: InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
• InChIKey: YKYONYBAUNKHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl acetate
• IUPAC系统名: Propyl ethanoate
• IUPAC传统名: propyl acetate
• 别名: 乙酸丙酯; 乙酸正丙酯; n-PROPYL ACETATE; Propyl acetate; n-Propyl ethanoate; n-Propyl acetate; Propylacetate; Acetic acid, propyl ester; n-Propyl ester of acetic acid; Propyl acetate; Propyl Acetate; n-Propyl acetate 99%; Acetic acid n-propyl ester; n-Propyl acetate

登记号

• CAS号: 109-60-4
• EC号: 203-686-1
• MDL号: MFCD00009372
• Beilstein号: 1740764
• 默克索引号: 147841
• PubChem SID: 24901397; 24901398; 24865578; 46508631; 160964904; 24878219
• PubChem CID: 7997
• CHEMBL: 44857
• Chemspider ID: 7706
• DrugBank ID: DB01670
• FEMA编号: 2925
• 美国药典/FDA物质标识码: 4AWM8C91G6
• 维基百科标题: Propyl_acetate
• 欧洲委员会编号: 192c; 192
• Flavis Number: 9.002

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.8018787
• LogD (pH = 7.4): 0.8018787
• Log P: 0.8018787
• 摩尔折射率: 26.6854 cm^3
• 极化性: 10.71875 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.28
• LOG S: -0.56
• 溶解度: 2.82e+01 g/l

分子性质

理化性质

• 溶解度: 18.9 g/L in water; 18.9 mg/mL at 20 oC [STEPHEN,H & STEPHEN,T (1963)]
• 外观: Clear, colorless liquid
• 熔点: -92°C; -92°C; 93.4°C; -95 °C(lit.); -95°C
• 沸点: 101°C; 102 °C(lit.); 102°C; 99-102°C; 99-102°C
• 闪点: 10°C (50°F); 14 °C; 14°C; 14°C(57°F); 57.2 °F
• 自燃点: 450 °C; 842 °F
• 密度: 0.887; 0.888 g/ml; 0.888 g/mL at 25 °C(lit.); 0.89 g/cm^3
• 折射率: 1.384; 1.3840; n20/D 1.384; n20/D 1.384(lit.)
• 蒸汽压: 25 mmHg ( 20 °C)
• 蒸汽密度: 3.5 (vs air)
• 疏水性(logP): 1.24 [HANSCH,C ET AL. (1995)]
• 感官: celery

安全信息

• 保存注意事项: Irritant/Highly Flammable
• RTECS编号: AJ3675000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); Flammable (F); Irritant (Xi); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1276; UN1276
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11-36-66-67; R:11-36-66-67; R11, R36
• 安全公开号: 16-26-29-33; 2-16-26-29-33; S:16-26-29-33; S2, S16, S26, S29,; S33
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• NFPA704:
  

  3

  2
• 半数致死量: 9370 mg/kg (oral, rat); 17800 mg/kg (dermal, rabbit)
• 爆炸极限: 1.7 %, 37 °F; 8 %
• GHS危险声明: H225-H319-H336
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• 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 1276 3/PG 2
• 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: ≥96.0% (GC); ≥97%; ≥98%; ≥99.5%; ≥99.7% (GC); 99%
• 级别: analytical standard; FG; Halal; Kosher; natural; NI; purum
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3COOCH2CH2CH3

详细说明

MP Biomedicals - 05222888

MP Biomedicals Rare Chemical collection

DrugBank - DB01670

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - 133108

包装
1 L in glass bottle
5 mL in glass bottle

Sigma Aldrich - W292508

包装
1 kg in glass bottle
10kg、20kg 密闭钢桶包装；样品，1kg 玻璃瓶包装
4, 10 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - W292516

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

Sigma Aldrich - 537438

包装
1, 2, 2.5 L in glass bottle
20 L in steel drum
法律信息
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