octan-3-one

• ChemBase ID: 90513
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: O=C(CCCCC)CC
• Canonical SMILES: CCCCCC(=O)CC
• InChI: InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
• InChIKey: RHLVCLIPMVJYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octan-3-one
• IUPAC Traditional name: 3-octanone
• Synonyms: Ethyl pentyl ketone; 3-Octanone; Ethyl amyl ketone; Octan-3-one; n-Amyl ethyl ketone; Ethyl n-pentyl ketone; n-AMYL ETHYL KETONE; 乙基戊基酮; 乙基正戊基酮; 3-辛酮

Database IDs

• CAS Number: 106-68-3
• EC Number: 203-423-0
• MDL Number: MFCD00009515
• Beilstein Number: 1700021
• Merck Index: 146084
• PubChem SID: 24901182; 24869945; 162077310; 24845765; 24848302
• PubChem CID: 246728
• FEMA ID: 2803
• Council of Europe Number: 2042
• Flavis Number: 7.062

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8410575
• LogD (pH = 7.4): 2.8410575
• Log P: 2.8410575
• Molar Refractivity: 39.2516 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -23°C
• Boiling Point: 167-168 °C(lit.); 167-168°C; 167-168°C
• Flash Point: 123.8 °F; 46°C; 51 °C; 51°C(123°F)
• Density: 0.822; 0.822 g/ml; 0.822 g/mL at 25 °C(lit.)
• Refractive Index: 1.4150; n20/D 1.415; n20/D 1.415(lit.)
• Organoleptic: banana; berry; butter; cheese; musty; spicy; herbaceous; vegetable; green; earthy

Safety Information

• Storage Warning: Flammable/Irritant
• RTECS: RH1485000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2271; UN1224
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; R:10
• Safety Statements: 26-36; 7-26-33-37-43-60; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 2271 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (GC); ≥98%; 98%
• Grade: analytical standard, for environmental analysis; FG; Halal; Kosher; NI; purum
• Linear Formula: CH3(CH2)4COC2H5

DETAILS

MP Biomedicals - 05215110

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W280305

Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Banana, blueberry, thyme, mushroom, rosemary and hyssop.

Sigma Aldrich - 136913

Packaging
25, 100 g in glass bottle