3,5,5-trimethylhexanal

• ChemBase ID: 138209
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: CC(CC=O)CC(C)(C)C
• Canonical SMILES: O=CCC(CC(C)(C)C)C
• InChI: InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
• InChIKey: WTPYRCJDOZVZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5-trimethylhexanal
• IUPAC Traditional name: hexanal, 3,5,5-trimethyl-
• Synonyms: 3,5,5-Trimethylhexanal; 3,5,5-三甲基己醛

Database IDs

• CAS Number: 5435-64-3
• EC Number: 226-603-0
• MDL Number: MFCD00010441
• PubChem SID: 162232467; 24858129; 24901761
• PubChem CID: 21574
• FEMA ID: 3524
• Council of Europe Number: 10384
• Flavis Number: 5.116

CALCULATED PROPERTIES

• Acid pKa: 16.073763
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5263653
• LogD (pH = 7.4): 2.5263653
• Log P: 2.5263653
• Molar Refractivity: 43.7205 cm^3
• Polarizability: 17.387396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-68 °C/2.5 mmHg(lit.)
• Flash Point: 116.6 °F; 47 °C
• Density: 0.817 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.421(lit.)
• Organoleptic: earthy

Safety Information

• RTECS: MN7820000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1989
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; 95%
• Grade: Halal; Kosher
• Linear Formula: (CH3)3CCH2CH(CH3)CH2CHO

DETAILS

Sigma Aldrich - 303550

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - W352403

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum