2,6-dimethylheptan-4-one

• ChemBase编号: 106213
• 分子式: C9H18O
• 平均质量: 142.23862
• 单一同位素质量: 142.1357652
• SMILES: CC(C)CC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)CC(C)C)C
• InChI: InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3
• InChIKey: PTTPXKJBFFKCEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethylheptan-4-one
• IUPAC传统名: 2,6-dimethyl-4-heptanone
• 别名: 二异丁基酮; 二异丙基丙酮; 2,6-二甲基-4-庚酮; 2,6-二甲基-4-庚酮, 异构体混合物; 2,6-Dimethyl-4-heptanone; DIBK; NSC 15136; NSC 406913; Diisobutyl Ketone; 2,6-dimethylheptan-4-one; 2,6-Dimethyl-heptan-4-on; 2,6-Dimethylheptan-4-one; 2,6-Dimetil-eptan-4-one; Di-isobutylcetone; Diisobutilchetone; Diisobutyl ketone; Isobutyl ketone; Isovalerone; Valerone; s-Diisopropylacetone; 2,6-DIMETHYL-4-HEPTANONE; 2,6-Dimethyl-4-heptanone

登记号

• CAS号: 108-83-8
• EC号: 203-620-1
• MDL号: MFCD00008940
• Beilstein号: 1743163
• PubChem SID: 162092981; 24901769; 24856550; 24846952; 24878243; 24863846
• PubChem CID: 7958
• FEMA编号: 3537
• 欧洲委员会编号: 11914
• Flavis Number: 7.122

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.970527
• LogD (pH = 7.4): 2.970527
• Log P: 2.970527
• 摩尔折射率: 43.7478 cm^3
• 极化性: 17.387396 Å^3
• 极化表面积: 17.07 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: -41.5°C; -42°C
• 沸点: 163-173°C; 165-170 °C(lit.); 169°C
• 闪点: 120.2 °F; 45°C; 47°C(117°F); 49 °C
• 自燃点: 345°C; 745 °F
• 密度: 0.808 g/ml; 0.808 g/mL at 25 °C(lit.); 0.809
• 折射率: 1.4120; n20/D 1.412(lit.); n20/D 1.415
• 蒸汽压: 1.7 mmHg ( 20 °C); 2.2-11 hPa @ 20 deg C
• 蒸汽密度: 4.9 (air = 1); 4.9 (vs air)
• 感官: ethereal; fruity; vanilla

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: MJ5775000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1157; UN1224
• 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
• 澳大利亚Hazchem: 3Y
• 危险公开号: 10-36/37; 10-37; 36/37; R:10-37
• 安全公开号: 24; 26; S:16-24
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 127
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS07
• GHS警示词: Danger; Warning
• 爆炸极限: 0.8-6.2 %, 100 °F
• GHS危险声明: H226-H318-H335; H226-H335; H318-H335
• GHS警示性声明: P210-P241-P261-P303+P361+P353-P405-P501A; P261; P261-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; Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1157 3/PG 3

产品相关信息

• 纯度: ~70% (GC); >90% (sum of 2,6-Dimethyl-4-heptanone & 4,6-Dimethyl-4-heptanone); ≥99%; 80%; 95+%; 99%
• 级别: technical; technical grade
• 主要成分: DIBK, 55-65%
• 杂质: ~25% 2,4-dimethyl-6-heptanone; <15% 4,6-dimethyl-2-heptanone; 2-5% TMCH (3,3,5-Trimethylcyclohexanone); 25-35% DMH (4,6-Dimethyl-2-heptanone)
• 线性分子式: (CH3)2CHCH2COCH2CH(CH3)2

详细说明

Sigma Aldrich - 109991

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
包装
25 mL in glass bottle

Sigma Aldrich - 537691

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
包装
1, 4 L in glass bottle
18 L in steel drum

Sigma Aldrich - 273848

包装
25, 100 g in glass bottle

Sigma Aldrich - W353701

包装
1 kg in glass bottle
1 sample in glass bottle
200 g in poly bottle
4 kg in steel drum

Toronto Research Chemicals - D455475

Diisobutyl Ketone is a component of mint oil and L-carvone solutions for fungicidal and antigerminative treatment of bulbs and tubers.

参考文献

• Altschul, S., et al.: J. Mol. Biol., 215, 403 (1990)
• Briand, L., et al.: Eur. J. Biochem., 268, 752 (1990)
• Bette, S., et al.: Insect. Biochem. Mol. Biol., 32, 241 (1990)