5-methyl-2-(propan-2-yl)phenol

• ChemBase编号: 2245
• 分子式: C10H14O
• 平均质量: 150.21756
• 单一同位素质量: 150.10446507
• SMILES: CC(C)c1ccc(C)cc1O
• Canonical SMILES: Cc1ccc(c(c1)O)C(C)C
• InChI: InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
• InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(propan-2-yl)phenol
• IUPAC传统名: thymol
• 别名: 2-异丙基-5-甲基苯酚; 5-甲基-2-异丙基苯酚; 麝香草酚; 百里酚; 百里酚; Thymolum; 2-isopropyl-5-methylphenol; IPMP; Thymol; 5-Methyl-2-isopropylphenol; 2-Isopropyl-5-methylphenol; 5-Methyl-2-(1-methylethyl)phenol; THYMOL; 5-Methyl-2-(1-Methylethyl)Phenol

登记号

• CAS号: 89-83-8
• EC号: 201-944-8
• MDL号: MFCD00002309
• Beilstein号: 1907135
• 默克索引号: 149399
• PubChem SID: 24886405; 46504674; 24849989; 24899889; 160965698; 24901193
• PubChem CID: 6989
• CHEBI ID: 27607
• ATC码: QP53AX22
• CHEMBL: 29411
• Chemspider ID: 21105998
• DrugBank ID: DB02513
• FEMA编号: 3066
• KEGG ID: D01039
• 美国药典/FDA物质标识码: 3J50XA376E
• 维基百科标题: Thymol
• 欧洲委员会编号: 174
• Flavis Number: 4.006

理论计算性质

JChem

• Acid pKa: 10.592933
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.4281075
• LogD (pH = 7.4): 3.427834
• Log P: 3.428111
• 摩尔折射率: 47.2709 cm^3
• 极化性: 18.161888 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.16
• LOG S: -2.37
• 溶解度: 6.43e-01 g/l

分子性质

理化性质

• 溶解度: 0.9 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; Insoluble in water
• 熔点: 48-51 °C; 48-51 °C(lit.); 49 - °C; 49 °C; 49-51 °C; 49-52°C
• 沸点: 231-233°C; 232 °C(lit.); 232°C; 233 °C at 1013 hPa
• 闪点: 102°C(215°F); 110 °C; 230 °F
• 自燃点: ca. 285 °C
• 密度: .97 g/cm^3 at 24 °C; 0.96 g/cm^3; 0.965 g/mL at 25 °C(lit.); 0.970
• 蒸汽压: 1 mmHg ( 64 °C); 2.5 hPa at 50 °C
• 疏水性(logP): 3.30 [HANSCH,C ET AL. (1995)]
• 感官: fruity; woody; sweet; earthy; wine-like; smoky; spicy; minty; coffee

安全信息

• 保存条件: Room Temperature (15-30°C), Protect from light
• RTECS编号: XP2275000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 环境危害性(Nature polluting) (N); X
• 联合国危险货物编号: 3261; UN2430
• 德国WGK号: 2
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 22-34-51/53; R:22-34-51/53
• 安全公开号: 26-28-36/37/39-45-61; S:26-28-45-61-36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H302-H314-H411; H314-H318-H302-H411-H401
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P273-P280-P305 + P351 + P338-P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; 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: ≥98.0%; ≥99%; ≥99.0% (GC); ≥99.5%; ≥99.9% (GC); 95+%; 98%; 98+%; 99-101%
• 级别: analytical standard, for terpene analysis; certified reference material; Halal; Kosher; NI; Ph Eur; primary reference standard; purum; SAJ first grade
• 包装: pkg of 1 g
• 适用性: complies for appearance of solution
• 燃烧残渣: ≤0.05%
• 杂质: ≤0.05% non-volatile matter; acidic reac. impurities, complies; organic volatile impurities, complies (GC); related subst., complies (GC); residual solvents, complies
• 生物来源: from synthetic
• 有效期: (limited shelf life, expiry date on the label)
• 品质说明: meets analytical specification of Ph. Eur., BP, NF
• 原产地: France origin
• 药典: testing & handling conforms to Pharmacopeia
• Pharmacopeia Traceability: traceable to USP 1449008
• 线性分子式: 2-[(CH3)2CH]C6H3-5-(CH3)OH
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02103062

Crystalline
Purity: 98%

DrugBank - DB02513

• Drug Groups: experimental
• Description: A phenol obtained from thyme oil or other volatile oils. It is used as a stabilizer in pharmaceutic preparations. It has been used for its antiseptic, antibacterial, and antifungal actions, and was formerly used as a vermifuge. (Dorland, 28th ed)

Sigma Aldrich - T0501

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T0501.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W306606

Biochem/physiol Actions
味觉阈值为 5ppm
Other Notes
天然存在：存在于布枯油、葡萄柚油、黑莓和甘草中。
包装
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum

Sigma Aldrich - PHR1134

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.