3-phenylpropanal

• ChemBase ID: 104504
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: O=CCCc1ccccc1
• Canonical SMILES: O=CCCc1ccccc1
• InChI: InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
• InChIKey: YGCZTXZTJXYWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropanal
• IUPAC Traditional name: benzenepropanal
• Synonyms: 3-Phenylpropanal; 3-Phenylpropionaldehyde; Benzenepropanal; 3-Phenyl-1-propanal; 3-Phenylpropanaldehyde; 3-Phenylpropyl aldehyde; Benzylacetaldehyde; Dihydrocinnamaldehyde; NSC 9271; 3-Phenylpropanal; 3-Phenylpropionaldehyde; Hydrocinnamaldehyde; Hydrocinnamaldehyde; 3-PHENYLPROPIONALDEHYDE; HYDROCINNAMIC ALDEHYDE; 3-苯基丙醛; 3-苯基丙醛; 苯丙醛

Database IDs

• CAS Number: 104-53-0
• EC Number: 203-211-8
• MDL Number: MFCD00007021
• Beilstein Number: 1071910
• PubChem SID: 162092768; 24880309; 24901375; 24864504
• PubChem CID: 7707
• FEMA ID: 2887
• Council of Europe Number: 2013
• Flavis Number: 5.08

CALCULATED PROPERTIES

• Acid pKa: 17.444876
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8969465
• LogD (pH = 7.4): 1.8969465
• Log P: 1.8969465
• Molar Refractivity: 41.0412 cm^3
• Polarizability: 15.939513 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Oil
• Melting Point: -42°C
• Boiling Point: 221-224°C; 222-223°C; 97-98 °C/12 mmHg(lit.)
• Flash Point: 203 °F; 95 °C; 95°C; 95°C(203°F)
• Density: 1.01 g/ml; 1.017; 1.019 g/mL at 25 °C(lit.)
• Refractive Index: 1.5230; n20/D 1.523; n20/D 1.523(lit.)
• Organoleptic: almond; cherry; chocolate; cinnamon; clove; honey; hyacinth; musty; herbaceous; earthy; peach; plum; strawberry; sweet; meaty; spicy; vegetable

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Air Sensitive
• RTECS: MW4890000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 36/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; 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: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90%; ≥90% (GC); 90%; 95%; 95+%; 98%
• Grade: Halal; Kosher; NI; technical; technical grade
• Impurities: <5% 3-phenyl-1-propanol
• Linear Formula: C6H5CH2CH2CHO

DETAILS

MP Biomedicals - 02156196

Purity: 95%
1 ml = approx. 1.01 g

MP Biomedicals - 05207611

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W288705

Biochem/physiol Actions
Taste at 20 ppm
Other Notes
Natural occurrence: Cinnamon, tomato, chicken, beer and oregano.
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 393193

Packaging
100 mL in glass bottle