2,6-dimethylheptan-4-one

• ChemBase ID: 106213
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: CC(C)CC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)CC(C)C)C
• InChI: InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3
• InChIKey: PTTPXKJBFFKCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylheptan-4-one
• IUPAC Traditional name: 2,6-dimethyl-4-heptanone
• Synonyms: 2,6-Dimethyl-4-heptanone; DIBK; NSC 15136; NSC 406913; Diisobutyl Ketone; 2,6-dimethylheptan-4-one; 2,6-Dimethyl-heptan-4-on; 2,6-Dimethylheptan-4-one; 2,6-Dimetil-eptan-4-one; Di-isobutylcetone; Diisobutilchetone; Diisobutyl ketone; Isobutyl ketone; Isovalerone; Valerone; s-Diisopropylacetone; 2,6-DIMETHYL-4-HEPTANONE; 2,6-Dimethyl-4-heptanone; 二异丁基酮; 二异丙基丙酮; 2,6-二甲基-4-庚酮; 2,6-二甲基-4-庚酮, 异构体混合物

Database IDs

• CAS Number: 108-83-8
• EC Number: 203-620-1
• MDL Number: MFCD00008940
• Beilstein Number: 1743163
• PubChem SID: 24846952; 24901769; 24863846; 24856550; 162092981; 24878243
• PubChem CID: 7958
• FEMA ID: 3537
• Council of Europe Number: 11914
• Flavis Number: 7.122

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.970527
• LogD (pH = 7.4): 2.970527
• Log P: 2.970527
• Molar Refractivity: 43.7478 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

• Melting Point: -41.5°C; -42°C
• Boiling Point: 163-173°C; 165-170 °C(lit.); 169°C
• Flash Point: 120.2 °F; 45°C; 47°C(117°F); 49 °C
• Auto Ignition Point: 345°C; 745 °F
• Density: 0.808 g/ml; 0.808 g/mL at 25 °C(lit.); 0.809
• Refractive Index: 1.4120; n20/D 1.412(lit.); n20/D 1.415
• Vapor Pressure: 1.7 mmHg ( 20 °C); 2.2-11 hPa @ 20 deg C
• Vapor Density: 4.9 (air = 1); 4.9 (vs air)
• Organoleptic: ethereal; fruity; vanilla

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MJ5775000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1157; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10-36/37; 10-37; 36/37; R:10-37
• Safety Statements: 24; 26; S:16-24
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 127
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger; Warning
• Explode Limits: 0.8-6.2 %, 100 °F
• GHS Hazard statements: H226-H318-H335; H226-H335; H318-H335
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P405-P501A; P261; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1157 3/PG 3

Product Information

• Purity: ~70% (GC); >90% (sum of 2,6-Dimethyl-4-heptanone & 4,6-Dimethyl-4-heptanone); ≥99%; 80%; 95+%; 99%
• Grade: technical; technical grade
• Compostion: DIBK, 55-65%
• Impurities: ~25% 2,4-dimethyl-6-heptanone; <15% 4,6-dimethyl-2-heptanone; 2-5% TMCH (3,3,5-Trimethylcyclohexanone); 25-35% DMH (4,6-Dimethyl-2-heptanone)
• Linear Formula: (CH3)2CHCH2COCH2CH(CH3)2

DETAILS

Sigma Aldrich - 109991

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Packaging
25 mL in glass bottle

Sigma Aldrich - 537691

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Packaging
1, 4 L in glass bottle
18 L in steel drum

Sigma Aldrich - 273848

Packaging
25, 100 g in glass bottle

Sigma Aldrich - W353701

Packaging
1 kg in glass bottle
1 sample in glass bottle
200 g in poly bottle
4 kg in steel drum

Toronto Research Chemicals - D455475

Diisobutyl Ketone is a component of mint oil and L-carvone solutions for fungicidal and antigerminative treatment of bulbs and tubers.

REFERENCES

• Altschul, S., et al.: J. Mol. Biol., 215, 403 (1990)
• Briand, L., et al.: Eur. J. Biochem., 268, 752 (1990)
• Bette, S., et al.: Insect. Biochem. Mol. Biol., 32, 241 (1990)