2-butylhexanal

• ChemBase ID: 151919
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CCCCC(CCCC)C=O
• Canonical SMILES: CCCCC(C=O)CCCC
• InChI: InChI=1S/C10H20O/c1-3-5-7-10(9-11)8-6-4-2/h9-10H,3-8H2,1-2H3
• InChIKey: RACNVJFSQSOKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butylhexanal
• IUPAC Traditional name: 2-butylhexanal
• Synonyms: Di-n-butylacetaldehyde; 二-正丁基乙醛

Database IDs

• CAS Number: 18459-51-3
• MDL Number: MFCD03427274
• PubChem SID: 162246065; 24880264
• PubChem CID: 3341006

CALCULATED PROPERTIES

• Acid pKa: 16.538572
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5289721
• LogD (pH = 7.4): 3.5289721
• Log P: 3.5289721
• Molar Refractivity: 48.5257 cm^3
• Polarizability: 19.23295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85 °C/10 mmHg(lit.)
• Flash Point: 36 °C; 96.8 °F
• Refractive Index: n20/D 1.4260(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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
• RID/ADR: UN 1989 3/PG 3

Product Information

• Purity: 98%
• Bulk Density: 0.820 g/mL
• Linear Formula: CH3(CH2)3CH(CHO)(CH2)3CH3

DETAILS

Sigma Aldrich - 565911

Packaging
1, 5 g in glass bottle