2-propylpyrazine

• ChemBase ID: 9967
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: c1cncc(n1)CCC
• Canonical SMILES: CCCc1cnccn1
• InChI: InChI=1S/C7H10N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,2-3H2,1H3
• InChIKey: DJLLTFRHLPVCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylpyrazine
• IUPAC Traditional name: 2-propylpyrazine
• Synonyms: n-Propylpyrazine; 2-PROPYLPYRAZINE; 2-Propylpyrazine

Database IDs

• CAS Number: 18138-03-9
• EC Number: 242-023-0
• MDL Number: MFCD00049214
• PubChem SID: 160973274
• PubChem CID: 87466
• FEMA ID: 3961
• Flavis Number: 14.142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8143529
• LogD (pH = 7.4): 0.81437534
• Log P: 0.81437564
• Molar Refractivity: 35.5636 cm^3
• Polarizability: 13.981876 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65°C/12mm
• Flash Point: 140 °F; 60 °C
• Density: 0.9700; 0.975 g/mL at 25 °C
• Refractive Index: 1.4934; n20/D 1.494
• Organoleptic: vegetable; nutty

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Product Information

• Purity: 97%
• Grade: FG
• Empirical Formula (Hill Notation): C7H10N2

DETAILS

MP Biomedicals - 05221634

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W396103

Packaging
1 sample in glass bottle
100, 500 g in poly bottle