3,5,5-trimethylhexan-1-ol

• ChemBase ID: 111493
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CC(CCO)CC(C)(C)C
• Canonical SMILES: OCCC(CC(C)(C)C)C
• InChI: InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
• InChIKey: BODRLKRKPXBDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5-trimethylhexan-1-ol
• IUPAC Traditional name: isononyl alcohol
• Synonyms: 3,5,5-TRIMETHYL-1-HEXANOL TECHNICAL GRADE; 3,5,5-Trimethyl-1-hexanol; 3,5,5-三甲基-1-己醇

Database IDs

• CAS Number: 3452-97-9
• EC Number: 222-376-7
• MDL Number: MFCD00036138
• PubChem SID: 162089613; 24857200; 24901641
• PubChem CID: 18938
• FEMA ID: 3324
• Council of Europe Number: 702
• Flavis Number: 2.055

CALCULATED PROPERTIES

• Acid pKa: 17.109787
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5685446
• LogD (pH = 7.4): 2.5685446
• Log P: 2.5685446
• Molar Refractivity: 44.9092 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 193-194 °C(lit.)
• Flash Point: 176 °F; 80 °C
• Density: 0.824 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)
• Organoleptic: oily; herbaceous

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/38-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H373-H411
• GHS Precautionary statements: P273-P305 + P351 + P338
• RID/ADR: UN 3082 9/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥85%; 85%
• Grade: NI; TECHNICAL; technical grade
• Linear Formula: (CH3)3CCH2CH(CH3)CH2CH2OH

DETAILS

MP Biomedicals - 05219489

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 289485

Packaging
1 L in glass bottle
25 mL in glass bottle

Sigma Aldrich - W332402

Packaging
1 kg in glass bottle
1 sample in glass bottle
8, 20 kg in poly drum