3-Undecanone

HCID 75189

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2216-87-7
Standard SMILES: CCCCCCCCC(=O)CC
InChIKey: YNMZZHPSYMOGCI-UHFFFAOYSA-N
Molecular formula: C11H22O
Average molar mass: 170.29 g/mol
Monoisotopic mass: 170.16706532

Names & identifiers

Preferred name: 3-Undecanone
IUPAC: undecan-3-one
English name: 3-Undecanone
Molecular formula: C11H22O
Molecular weight: 170.29

Names & synonyms

3-UndecanoneUndecan-3-oneEthyl octyl ketoneEINECS 218-700-1DTXSID20176695NSC 158429Undecan3oneRefChem:95502DTXCID2099186218-700-1YNMZZHPSYMOGCI-UHFFFAOYSA-N2216-87-7

Show more names

3-hendecanoneUndecane-3-one3-Undecanone,98%3-UNDECANONE 98%Ethyloctylketone3-Undecanone, ≥ 85.0%

ETHYL n-OCTYL KETONEundecan-9-oneSCHEMBL888107SCHEMBL7806715SCHEMBL7840044SCHEMBL9114320CAA21687LMFA12000060

Database identifiers

CAS: 2216-87-7
PubChem CID: 75189
DTXSID: DTXSID20176695
EC Number: 218-700-1
Nikkaji: J121.214A

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 8
Heavy atoms: 12
Formal charge: 0
Complexity: 108

Experimental & physicochemical properties

Physical DescriptionColorless liquid; mp = 12-13 deg C; [Alfa Aesar MSDS]

Kovats Retention Index · 3 items

1268；1269

1255；1298；1283；1283

1586；1571；1555

Physicochemical properties

Melting point: 8 · 8-10°C
Boiling point: 225 · 225-229°C
Density: 0 · 0,832 g/cm3
refractive index: 1.429 · 1.4290
Flash point: 89 °C · 89°C
solubility: Insoluble in water, soluble in alcohol and oils
form: clear liquid
color: Colorless to Yellow
Odor: Fruity, aldehydic-herbal odor, more fruity than Methyl nonyl ketone and less.
BRN: 1749500 · 1749500
LogP: 4.034 · 4.034 (est)
CAS DataBase Reference: 2216 · 2216-87-7(CAS DataBase Reference)
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 e-P280a-P370+P378a-P403+P235-P501a · P210e-P280a-P370+P378a-P403+P235-P501a
HS Code: 2914.19 · 2914.19.0000

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 104 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.