2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol

• ChemBase编号: 103333
• 分子式: C10H12O2
• 平均质量: 164.20108
• 单一同位素质量: 164.08372962
• SMILES: COc1c(O)ccc(/C=C/C)c1
• Canonical SMILES: C/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3
• InChIKey: BJIOGJUNALELMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol; 2-methoxy-4-(prop-1-en-1-yl)phenol
• IUPAC传统名: isoeugenol; propenylguaiacol; 2-methoxy-4-propenylphenol
• 别名: 2-甲氧基-4-丙烯基苯酚; 异丁香酚; 异丁香酚, 顺式+反式; (E)-2-methoxy-4-(prop-1-en-1-yl)phenol; Isoeugenol; 2-Methoxy-4-propenylphenol; ISOEUGENOL; 4-hydroxy-3-methoxy-1-propenylbenzene; 4-propenylguaiacol; Isoeugenol, cis + trans; 2-Methoxy-4-(prop-1-en-1-yl)phenol

登记号

• CAS号: 97-54-1
• EC号: 202-590-7
• MDL号: MFCD00009285
• Beilstein号: 1909602
• 默克索引号: 145171
• PubChem SID: 24881222; 24860806; 24895941; 162090664; 24901116
• PubChem CID: 7338; 853433
• CHEBI ID: 18224
• ATC码: QN01AX94
• CHEMBL: 445206
• Chemspider ID: 7061
• FEMA编号: 2468
• KEGG ID: C10469
• 美国药典/FDA物质标识码: 5M0MWY797U
• 维基百科标题: Isoeugenol
• 欧洲委员会编号: 172
• Flavis Number: 4.004

理论计算性质

• Acid pKa: 10.013923
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.635333
• LogD (pH = 7.4): 2.6342978
• Log P: 2.6353462
• 摩尔折射率: 49.8619 cm^3
• 极化性: 18.808779 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: oily liquid
• 熔点: -10°C; -10°C; 27 °C(lit.)
• 沸点: 132 °C/10 mmHg(lit.); 133°C; 266°C; 266-268°C
• 闪点: 112 °C; 134°C(273°F); 233.6 °F
• 密度: 1.077 g/ml; 1.077 g/mL at 25 °C; 1.08 g/ml; 1.080; 1.082 g/mL at 25 °C
• 折射率: 1.5770; n20/D 1.575(lit.); n20/D 1.577
• 蒸汽压: <0.01 mmHg ( 20 °C)
• 蒸汽密度: >1 (vs air)
• 感官: clove; sweet; woody; spicy

安全信息

• RTECS编号: SL7875000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 2; 3
• 危险公开号: 22-36/37/38; 22-36/37/38-43; R:22
• 安全公开号: 26-36/37; R; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H317-H319-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

药理学性质

• 相关基因信息: rat ... Ar(24208)
• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98.0% (GC); 95+%; 98%; 98+%; 99%
• 级别: analytical standard, for environmental analysis; FG; Halal; Kosher; NI; purum
• 线性分子式: CH3OC6H3(CH=CHCH3)OH
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05213642

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151358

1 ml = approx. 1.08 g

Sigma Aldrich - I17206

包装
5, 100, 500 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. I17206.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W246808

包装
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum