2-phenylethan-1-ol

• ChemBase ID: 1948
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethan-1-ol
• IUPAC Traditional name: phenylethanol; 2-phenyl-ethanol; β-pea
• Synonyms: 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; 2-苯乙醇; 苯乙醇; β-苯乙醇; 苄基甲醇; 2-苯乙醇; 2-苯基乙醇

Database IDs

• CAS Number: 60-12-8; 96-12-8
• EC Number: 200-456-2
• MDL Number: MFCD00002886
• Beilstein Number: 1905732
• Merck Index: 147224
• PubChem SID: 24901349; 24887136; 24898190; 24898647; 24901348; 46506001; 160965403
• PubChem CID: 6054
• CHEBI ID: 49000
• CHEMBL: 448500
• Chemspider ID: 5830
• DrugBank ID: DB02192
• FEMA ID: 2858
• Unique Ingredient Identifier: ML9LGA7468
• Wikipedia Title: Phenethyl_alcohol
• Council of Europe Number: 68
• Flavis Number: 2.019

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.881954
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4945573
• LogD (pH = 7.4): 1.4945573
• Log P: 1.4945573
• Molar Refractivity: 37.6289 cm^3
• Polarizability: 14.564406 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.51
• LOG S: -1.03
• Solubility (Water): 1.13e+01 g/l

PROPERTIES

Physical Property

• Solubility: 22.2 mg/mL at 25 oC [VALVANI, SC et al. (1981)]; Chloroform
• Apperance: Clear Pale Yellow Oil
• Melting Point: -27 °C(lit.); -27°C; -27°C; -28 - -27°C; -65 °C
• Boiling Point: 219 °C at 1013 hPa; 219°C; 219-221 °C/750 mmHg(lit.); 219–221 °C
• Flash Point: 101.5 °C (closed cup and DIN 51758); 101°C(214°F); 102 °C; 215.6 °F
• Auto Ignition Point: 410 °C (DIN 51 794)
• Density: 1.017 g/cm^3; 1.02 g/cm^3 at 20 °C; 1.020 g/mL at 20 °C(lit.); 1.021
• Refractive Index: 1.5330; n20/D 1.5317(lit.)
• Vapor Pressure: .08 hPa at 20 °C; 1 mmHg ( 58 °C)
• Vapor Density: 4.2 (air = 1); 4.21 (vs air)
• Hydrophobicity(logP): 1.333; 1.36 [HANSCH,C ET AL. (1995)]
• Organoleptic: honey; floral; rose; honey; rose

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• RTECS: SG7175000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2810; UN2810
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 21/22-36/38; R:22-27
• Safety Statements: 26-28-36/37; 26-36/37-60; S:36/37/39
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• NFPA704:
  

  1

  1

  0
• GHS Hazard statements: H302-H311-H315-H318; H311-H302-H315-H319
• GHS Precautionary statements: P280-P305 + P351 + P338-P312; P280-P305+P351+P338-P361-P302+P352-P405-P501A
• Personal Protective Equipment: 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)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98% (GC); ≥99%; ≥99.0% (GC); 95%; 98+%; 99%
• Grade: FG; Halal; Kosher; natural; NI
• Linear Formula: C6H5CH2CH2OH
• Classification: Genuine Natural Compounds

DETAILS

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

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

Sigma Aldrich - 77861

Packaging
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

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

Sigma Aldrich - P13606

Packaging
100 g in glass bottle