undecan-6-one

• ChemBase ID: 91445
• Molecular Formular: C11H22O
• Molecular Mass: 170.29178
• Monoisotopic Mass: 170.16706532
• SMILES: O=C(CCCCC)CCCCC
• Canonical SMILES: CCCCCC(=O)CCCCC
• InChI: InChI=1S/C11H22O/c1-3-5-7-9-11(12)10-8-6-4-2/h3-10H2,1-2H3
• InChIKey: ZPQAKYPOZRXKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecan-6-one
• IUPAC Traditional name: 6-undecanone
• Synonyms: Undecan-6-one; DI-n-AMYL KETONE; Diamyl ketone; Dipentyl ketone; 6-Undecanone; 二戊基酮; 二正戊基酮; 6-十一酮

Database IDs

• CAS Number: 927-49-1
• EC Number: 213-150-9
• MDL Number: MFCD00009516
• PubChem SID: 24901973; 162078144; 24848306
• PubChem CID: 13561
• FEMA ID: 4022
• Flavis Number: 7.249

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1747637
• LogD (pH = 7.4): 4.1747637
• Log P: 4.1747637
• Molar Refractivity: 53.0546 cm^3
• Polarizability: 21.078753 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14.6 °C(lit.)
• Boiling Point: 228 °C(lit.)
• Flash Point: 190.4 °F; 88 °C
• Density: 0.831 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4270(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: YQ2828000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%; 97%
• Linear Formula: CH3(CH2)4CO(CH2)4CH3

DETAILS

MP Biomedicals - 05209760

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 136999

Packaging
25 g in glass bottle

Sigma Aldrich - W402206

Packaging
1 sample in glass bottle
100 g in poly bottle