2-phenylethan-1-ol

• ChemBase编号: 1948
• 分子式: C8H10O
• 平均质量: 122.1644
• 单一同位素质量: 122.07316494
• SMILES: OCCc1ccccc1
• Canonical SMILES: OCCc1ccccc1
• InChI: InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: WRMNZCZEMHIOCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenylethan-1-ol
• IUPAC传统名: phenylethanol; 2-phenyl-ethanol; β-pea
• 别名: 2-苯乙醇; 苯乙醇; β-苯乙醇; 苄基甲醇; 2-苯乙醇; 2-苯基乙醇; Benzeneethanol; (2-Hydroxyethyl)benzene; 2-Phenethanol; 2-Phenyl-1-ethanol; Phenylethyl Alcohol; β-Phenethanol; β-Phenethyl Alcohol; β-Phenethylol; β-Phenylethanol; β-Phenylethyl Alcohol; NSC 406252; 2-Phenyl-Ethanol; 2-Phenylethanol; Phenethyl alcohol; 2-Phenylethyl alcohol; BENZYL CARBINOL; Benzyl Carbinol; FEMA No. 2858; Phenethyl Alcohol; 2-PHENYLETHANOL; β-Hydroxyethylbenzene; Benzenethanol; Phenethyl alcohol; β-PEA; PEA; 2-Phenylethanol

登记号

• CAS号: 60-12-8; 96-12-8
• EC号: 200-456-2
• MDL号: MFCD00002886
• Beilstein号: 1905732
• 默克索引号: 147224
• PubChem SID: 24901349; 24898190; 24901348; 24887136; 24898647; 46506001; 160965403
• PubChem CID: 6054
• CHEBI ID: 49000
• CHEMBL: 448500
• Chemspider ID: 5830
• DrugBank ID: DB02192
• FEMA编号: 2858
• 美国药典/FDA物质标识码: ML9LGA7468
• 维基百科标题: Phenethyl_alcohol
• 欧洲委员会编号: 68
• Flavis Number: 2.019

理论计算性质

JChem

• Acid pKa: 15.881954
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.4945573
• LogD (pH = 7.4): 1.4945573
• Log P: 1.4945573
• 摩尔折射率: 37.6289 cm^3
• 极化性: 14.564406 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.51
• LOG S: -1.03
• 溶解度: 1.13e+01 g/l

分子性质

理化性质

• 溶解度: 22.2 mg/mL at 25 oC [VALVANI, SC et al. (1981)]; Chloroform
• 外观: Clear Pale Yellow Oil
• 熔点: -27 °C(lit.); -27°C; -27°C; -28 - -27°C; -65 °C
• 沸点: 219 °C at 1013 hPa; 219°C; 219-221 °C/750 mmHg(lit.); 219–221 °C
• 闪点: 101.5 °C (closed cup and DIN 51758); 101°C(214°F); 102 °C; 215.6 °F
• 自燃点: 410 °C (DIN 51 794)
• 密度: 1.017 g/cm^3; 1.02 g/cm^3 at 20 °C; 1.020 g/mL at 20 °C(lit.); 1.021
• 折射率: 1.5330; n20/D 1.5317(lit.)
• 蒸汽压: .08 hPa at 20 °C; 1 mmHg ( 58 °C)
• 蒸汽密度: 4.2 (air = 1); 4.21 (vs air)
• 疏水性(logP): 1.333; 1.36 [HANSCH,C ET AL. (1995)]
• 感官: honey; floral; rose; honey; rose

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: SG7175000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2810; UN2810
• 德国WGK号: 1
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 21/22-36/38; R:22-27
• 安全公开号: 26-28-36/37; 26-36/37-60; S:36/37/39
• 欧盟危险货物分类: T1
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 153
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• NFPA704:
  

  1

  1

  0
• GHS危险声明: H302-H311-H315-H318; H311-H302-H315-H319
• GHS警示性声明: P280-P305 + P351 + P338-P312; P280-P305+P351+P338-P361-P302+P352-P405-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 2810 6.1/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% (GC); ≥99%; ≥99.0% (GC); 95%; 98+%; 99%
• 级别: FG; Halal; Kosher; natural; NI
• 线性分子式: C6H5CH2CH2OH
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05207302

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156176

1 ml = approx. 1.02 g

DrugBank - DB02192

• Drug Groups: experimental
• Description: An antimicrobial, antiseptic, and disinfectant that is used also as an aromatic essence and preservative in pharmaceutics and perfumery. [PubChem]

Sigma Aldrich - W285803

包装
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - 77861

包装
1 L in glass bottle
250 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 77861.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W285811

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

Sigma Aldrich - P13606

包装
100 g in glass bottle