2-phenylpropanal

• ChemBase ID: 110580
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: CC(C=O)c1ccccc1
• Canonical SMILES: O=CC(c1ccccc1)C
• InChI: InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: IQVAERDLDAZARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropanal
• IUPAC Traditional name: benzeneacetaldehyde, α-methyl-
• Synonyms: 2-Phenylpropanal; Hydratropaldehyde; 2-Phenylpropionaldehyde; HYDRATROPIC ALDEHYDE; 氢化阿托醛; 龙葵醛; 2-苯基丙醛

Database IDs

• CAS Number: 93-53-8
• EC Number: 202-255-5
• MDL Number: MFCD00006973
• Beilstein Number: 1905601; 4291321
• PubChem SID: 24901374; 162096180; 24854478; 24878254
• PubChem CID: 7146
• FEMA ID: 2886
• Council of Europe Number: 126
• Flavis Number: 5.038

CALCULATED PROPERTIES

• Acid pKa: 15.452971
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9953642
• LogD (pH = 7.4): 1.9953641
• Log P: 1.9953642
• Molar Refractivity: 41.0147 cm^3
• Polarizability: 15.938049 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-94 °C/12 mmHg(lit.); 92-94°C/12mm
• Flash Point: 168.8 °F; 76 °C; 79°C(174°F)
• Density: 1.002 g/mL at 20 °C; 1.002 g/mL at 25 °C(lit.); 1.010
• Refractive Index: 1.5170; n20/D 1.517(lit.); n20/D 1.518
• Organoleptic: floral

Safety Information

• Storage Warning: Air Sensitive
• RTECS: CY1460000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; ≥97.0% (GC); 97%; 98%
• Grade: FG; Halal; Kosher; purum
• Linear Formula: CH3CH(C6H5)CHO

DETAILS

MP Biomedicals - 05215601

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 241369

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - W288608

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum