heptan-2-one

• ChemBase ID: 74508
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: O=C(CCCCC)C
• Canonical SMILES: CCCCCC(=O)C
• InChI: InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
• InChIKey: CATSNJVOTSVZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptan-2-one
• IUPAC Traditional name: 2-heptanone
• Synonyms: 2-Heptanone; Amyl methyl ketone; Butyl acetone; Methyl n-amyl ketone; heptan-2-one; AMYL METHYL KETONE; n-Amyl methyl ketone; Methyl n-pentyl ketone; Methyl pentyl ketone; Methyl amyl ketone; 2-Heptanone; MAK; 甲基戊基酮; 2-庚酮

Database IDs

• CAS Number: 110-43-0
• EC Number: 203-767-1
• MDL Number: MFCD00009513
• Beilstein Number: 1699063
• Merck Index: 144663
• PubChem SID: 162039427; 24847561; 24878242; 24845299; 24901131
• PubChem CID: 8051
• CHEBI ID: 5672
• CHEMBL: 18893
• Chemspider ID: 7760
• FEMA ID: 2544
• KEGG ID: C08380
• Unique Ingredient Identifier: 89VVP1B008
• Wikipedia Title: 2-Heptanone
• Council of Europe Number: 136
• Flavis Number: 7.002

CALCULATED PROPERTIES

• Acid pKa: 19.64345
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1405218
• LogD (pH = 7.4): 2.1405218
• Log P: 2.1405218
• Molar Refractivity: 34.6247 cm^3
• Polarizability: 13.697401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.4% by wt in water
• Apperance: Clear liquid
• Melting Point: -35 °C(lit.); -35.5 °C (-31.9 °F); -35.5 °C; -35.5°C; -35°C
• Boiling Point: 149-150 °C(lit.); 149-150°C; 151 °C; 151.5 °C (304.7 °F) at 760 mmHg; 151.5°C
• Flash Point: 105.8 °F; 39 °C; 41 °C; 47°C; 47°C(116°F)
• Auto Ignition Point: 393 °C (740 °F); 393 °C; 739 °F
• Density: 0.8 g/mL; 0.817 at 20 °C/20 °C (water = 1); 0.817 g/ml; 0.82 g/mL at 25 °C(lit.); 0.820
• Refractive Index: 1.4090; n20/D 1.408(lit.); n20/D 1.409
• Vapor Pressure: 1.6 mm Hg at 25 °C; 2.14 mmHg ( 20 °C)
• Vapor Density: 3.9 (air = 1); 3.94 (vs air)
• Organoleptic: banana; cinnamon; spicy; fruity

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MJ5075000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1110; UN1110
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10-20/22; R:10-20/22
• Safety Statements: 24/25; S:24/25
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 127
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• Explode Limits: 1.11 %, 65 °F; 7.9 %, 121 °F
• GHS Hazard statements: H226-H302-H332
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P403+P235-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 1110 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99.8% (GC); 98%; 99%
• Grade: analytical standard; FG; Halal; Kosher; NI
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)4COCH3

DETAILS

MP Biomedicals - 02151241

1 ml = approx. 0.82 g

MP Biomedicals - 05203988

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W254401

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

Sigma Aldrich - 123366

Features and Benefits
Ketone used in aldol condensations and the Wittig reaction.
Packaging
1 L in glass bottle

Sigma Aldrich - 537683

Packaging
1, 4 L in glass bottle
100 mL in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC