heptanal

• ChemBase编号: 90535
• 分子式: C7H14O
• 平均质量: 114.18546
• 单一同位素质量: 114.10446507
• SMILES: O=CCCCCCC
• Canonical SMILES: CCCCCCC=O
• InChI: InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
• InChIKey: FXHGMKSSBGDXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: heptanal
• IUPAC传统名: heptanal
• 别名: 七碳醛; 正庚醛; 水芹醛; 庚醛; 庚醛; Heptanal; Heptaldehyde; Oenanthaldehyde; 1-Heptanal; Aldehyde C7; Enanthaldehyde; Heptaldehyde; Heptaldehyde; Heptanal; n-HEPTALDEHYDE; Heptanaldehyde; Aldehyde C-7; Enanthal; Heptyl aldehyde; Heptanal

登记号

• CAS号: 111-71-7
• EC号: 203-898-4
• MDL号: MFCD00007028
• Beilstein号: 1560236
• 默克索引号: 144658
• PubChem SID: 24901127; 162077332; 24886800; 24895151
• PubChem CID: 8130
• CHEMBL: 18104
• Chemspider ID: 7838
• FEMA编号: 2540
• KEGG ID: C14390
• 美国药典/FDA物质标识码: 92N104S3HF
• 维基百科标题: Heptanal
• 欧洲委员会编号: 117
• Flavis Number: 5.031

理论计算性质

• Acid pKa: 17.785637
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0968485
• LogD (pH = 7.4): 2.0968485
• Log P: 2.0968485
• 摩尔折射率: 34.7492 cm^3
• 极化性: 13.697401 Å^3
• 极化表面积: 17.07 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

• 溶解度: Slightly soluble in water
• 外观: Clear liquid
• 熔点: -43 °C(lit.); -43°C; -43.3°C; -43°C
• 沸点: 152.8°C; 152-154°C; 153 °C(lit.); 153°C
• 闪点: 35 °C; 35°C; 35°C(95°F); 95 °F
• 密度: 0.80902 at 30 °C; 0.817 g/mL at 25 °C(lit.); 0.818; 0.850
• 折射率: 1.4125; n20/D 1.413; n20/D 1.413(lit.)
• 感官: oily; nutty; fruity; woody; fatty

安全信息

• 保存注意事项: Hygroscopic; Irritant
• RTECS编号: MI6900000
• 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: 3056; UN3056
• 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: 10-36/37/38; 10-36/37/38-50/53; 10-38; R:10-36/37
• 安全公开号: 23-26-37; 26-36-60-61; S:9-16-26-29
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS07; GHS09
• GHS警示词: Danger; Warning
• GHS危险声明: H226-H315; H226-H315-H318-H335-H400; H226-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P273-P280-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 3056 3/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

产品相关信息

• 纯度: ≥92%; ≥95% (GC); 95%; 97%
• 级别: Halal; NI; technical
• 其他组分: ~0.1% hydroquinone as stabilizer
• 线性分子式: CH3(CH2)5CHO

详细说明

MP Biomedicals - 05211562

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W254002

包装
1 kg in glass bottle
4, 8 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - H2120

包装
1 L in glass bottle
2, 100, 500 mL in glass bottle