6-methylhept-5-en-2-one

• ChemBase编号: 108784
• 分子式: C8H14O
• 平均质量: 126.19616
• 单一同位素质量: 126.10446507
• SMILES: CC(=O)CCC=C(C)C
• Canonical SMILES: CC(=O)CCC=C(C)C
• InChI: InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
• InChIKey: UHEPJGULSIKKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methylhept-5-en-2-one
• IUPAC传统名: 6-methyl-5-hepten-2-one
• 别名: 6-甲基-5-庚烯-2-酮; 6-Methyl-5-hepten-2-one; 2-METHYL-2-HEPTEN-6-ONE; 6-methylhept-5-en-2-one; 6-Methyl-5-hepten-2-one

登记号

• CAS号: 110-93-0
• EC号: 203-816-7
• MDL号: MFCD00008905
• Beilstein号: 1741705
• PubChem SID: 24885149; 162095648; 24896956; 24901276; 24901275
• PubChem CID: 9862
• FEMA编号: 2707
• 欧洲委员会编号: 149; 149c
• Flavis Number: 7.015

理论计算性质

• Acid pKa: 19.598764
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0219612
• LogD (pH = 7.4): 2.0219612
• Log P: 2.0219612
• 摩尔折射率: 40.0233 cm^3
• 极化性: 15.305483 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -67 - -65°C; -67°C
• 沸点: 172-174°C; 73 °C/18 mmHg(lit.)
• 闪点: 132.8 °F; 56 °C; 56°C(133°F)
• 密度: 0.855; 0.855 g/mL at 25 °C(lit.)
• 折射率: 1.4390; n20/D 1.439; n20/D 1.439(lit.)
• 疏水性(logP): 1.823
• 感官: oily; herbaceous; green

安全信息

• RTECS编号: MJ9700000
• 联合国危险货物编号: 1224; UN1224
• 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
• TSCA收录: 是
• GHS危险品标识: GHS02
• GHS警示词: Warning
• GHS危险声明: H226
• GHS警示性声明: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1224 3/PG 3
• Regulation Compliance: 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); ≥98%; 95%; 95+%; 98%; 99%
• 级别: Kosher; natural; NI; purum
• 线性分子式: (CH3)2C=CHCH2CH2COCH3
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05208706

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M48805

包装
5, 100 mL in glass bottle

Sigma Aldrich - W270733

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - W270709

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