hexanal

• ChemBase ID: 90539
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: O=CCCCCC
• Canonical SMILES: CCCCCC=O
• InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
• InChIKey: JARKCYVAAOWBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexanal
• IUPAC Traditional name: hexanal
• Synonyms: Caproaldehyde; Hexaldehyde; Hexanal; n-HEXALDEHYDE; Aldehyde C6; Hexanal; Hexyl aldehyde; Hexanaldehyde; Aldehyde C-6; Caproic aldehyde; Capronaldehyde; 1-己醛; 六碳醛; 己醛; 正己醛; 己醛

Database IDs

• CAS Number: 66-25-1
• EC Number: 200-624-5
• MDL Number: MFCD00007027
• Beilstein Number: 506198
• Merck Index: 141760
• PubChem SID: 162077336; 24852877; 24901145; 24901143; 24847229; 24901144
• PubChem CID: 6184
• CHEMBL: 280331
• Chemspider ID: 5949
• FEMA ID: 2557
• Unique Ingredient Identifier: 9DC2K31JJQ
• Wikipedia Title: Hexanal
• Council of Europe Number: 96c; 96
• Flavis Number: 5.008

CALCULATED PROPERTIES

• Acid pKa: 17.78884
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6522799
• LogD (pH = 7.4): 1.6522799
• Log P: 1.6522799
• Molar Refractivity: 30.1482 cm^3
• Polarizability: 11.85328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Clear liquid
• Melting Point: < -20 °C; 134 - 138°C; -20°C; -56.3°C; -56°C
• Boiling Point: 130-131 °C(lit.); 130–131 °C; 130-131°C; 131°C
• Flash Point: 25 °C; 25°C; 25°C(77°F); 32.2°C; 77 °F
• Density: 0.815; 0.815 g/mL at 25 °C; 0.815 g/mL at 25 °C(lit.); 0.816 g/mL at 20 °C; 0.83 g/ml; 0.834; 0.834 g/mL at 25 °C
• Refractive Index: 1.4050; n20/D 1.4035(lit.); n20/D 1.404
• Vapor Pressure: 10 mmHg ( 20 °C); 10.5 mm Hg at 20 °C
• Vapor Density: >1 (vs air)
• Hydrophobicity(logP): 1.892
• Organoleptic: fatty; green; fruity; fatty; green; green; fatty

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen
• Storage Warning: Air Sensitive; Flammable/Irritant/Keep Cold/Store under Argon
• RTECS: MN7175000
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1207; UN1207
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10; 10-36/37/38; R:10-22
• Safety Statements: 23-26-37; S:16-24-36/37/39-45-53
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-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 1207 3/PG 3
• 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: ≥90%; ≥95%; ≥97%; ≥97.0% (GC); 95%; 98%
• Grade: FG; Halal; Kosher; natural; NI; purum
• Impurities: ≤3% caproic acid
• Linear Formula: CH3(CH2)4CHO

DETAILS

MP Biomedicals - 02157360

1 ml = approx. 0.83 g

MP Biomedicals - 05209759

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W255718

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8, 20 kg in comp drum

Sigma Aldrich - 115606

Application
Aldehyde used in Wittig and aldol reactions.
Packaging
2, 100, 250 mL in glass bottle

Sigma Aldrich - W255726

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