4-(propan-2-yl)benzaldehyde

• ChemBase ID: 106985
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: CC(C)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
• InChIKey: WTWBUQJHJGUZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)benzaldehyde
• IUPAC Traditional name: cuminaldehyde
• Synonyms: p-CUMINIC ALDEHYDE; Cuminaldehyde; p-Isopropylbenzaldehyde; 4-Isopropylbenzaldehyde; Cuminal; Cumaldehyde; Cuminaldehyde; 4-Isopropylbenzaldehyde; 4-Isopropylbenzaldehyde; Cuminaldehyde; 4-异丙基苯甲醛; 4-异丙基苯甲醛; 对异丙基苯醛

Database IDs

• CAS Number: 122-03-2
• EC Number: 204-516-9
• MDL Number: MFCD00006953
• Beilstein Number: 636547
• Merck Index: 142621
• PubChem SID: 162090119; 24901004; 24857018; 24848203
• PubChem CID: 326
• CHEMBL: 161577
• Chemspider ID: 21106431
• FEMA ID: 2341
• KEGG ID: C06577
• Unique Ingredient Identifier: O0893NC35F
• Wikipedia Title: Cuminaldehyde
• Council of Europe Number: 111
• Flavis Number: 5.022

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9307573
• LogD (pH = 7.4): 2.9307573
• Log P: 2.9307573
• Molar Refractivity: 46.8328 cm^3
• Polarizability: 17.684439 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Colorless oil
• Boiling Point: 234-235°C; 235°C; 235.5°C; 235-236 °C(lit.)
• Flash Point: 206.6 °F; 93 °C; 93°C(199°F); 97 °C
• Density: 0.977 g/ml; 0.977 g/mL at 25 °C(lit.); 0.978 g/cm^3; 0.979
• Refractive Index: 1.5300; n20/D 1.529(lit.); n20/D 1.530
• Organoleptic: oily; woody

Safety Information

• Storage Warning: Air Sensitive
• RTECS: CU7000000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; R:22; R22
• Safety Statements: 26-36; 26-36/37; S:36/37/39; S36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  2

  1
• GHS Hazard statements: H301-H315-H319-H335-H227; H302-H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥85% (GC); ≥98%; 95+%; 98%; tech. 90%
• Grade: Halal; Kosher; NI; technical
• Contains: 0.02% BHT (may contain up to)
• Linear Formula: (CH3)2CHC6H4CHO

DETAILS

MP Biomedicals - 05202148

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W234109

Analysis Note
May contain up to 0.02% BHT as additive
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. W234109.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 135178

Packaging
5, 100 g in glass bottle