2-methylcyclohexan-1-one

• ChemBase编号: 108214
• 分子式: C7H12O
• 平均质量: 112.16958
• 单一同位素质量: 112.088815
• SMILES: CC1CCCCC1=O
• Canonical SMILES: CC1CCCCC1=O
• InChI: InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
• InChIKey: LFSAPCRASZRSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylcyclohexan-1-one
• IUPAC传统名: 2-methylcyclohexanone
• 别名: 四氢邻甲酚; 2-甲基环己酮; Tetrahydro-o-cresol; 2-Methylcyclohexanone; 2-methylcyclohexanone; o-METHYLCYCLOHEXANONE

登记号

• CAS号: 583-60-8
• EC号: 209-513-6
• MDL号: MFCD00001635
• Beilstein号: 506751
• PubChem SID: 24884659; 162095089; 24901947; 24896879
• PubChem CID: 11419
• FEMA编号: 3946
• Flavis Number: 7.179

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0311806
• LogD (pH = 7.4): 2.0311806
• Log P: 2.0311806
• 摩尔折射率: 32.8219 cm^3
• 极化性: 12.9650955 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -14°C
• 沸点: 162-163 °C(lit.); 162-163°C
• 闪点: 118.4 °F; 46°C(114°F); 48 °C
• 密度: 0.924 g/mL at 25 °C(lit.); 0.925
• 折射率: 1.4480; n20/D 1.448; n20/D 1.448(lit.)

安全信息

• RTECS编号: GW1750000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2297; UN2297
• 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): 3; III
• 危险公开号: 10-20; R:10-20
• 安全公开号: 25; S:25
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H332
• GHS警示性声明: P210-P241-P261-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 2297 3/PG 3

产品相关信息

• 纯度: ≥98%; ≥98.0% (GC); 98%; 99%
• 级别: purum
• 线性分子式: CH3C6H9(=O)

详细说明

MP Biomedicals - 05206496

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W394602

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

Sigma Aldrich - M38400

包装
25, 100 mL in glass bottle

参考文献

• For use in the asymmetric synthesis of a steroid building block, see: Org. Synth. Coll., 9, 610 (1998); for reaction scheme. see (S)-(-)-1-Phenylethylamine, A12632.