Grundinformationen
- Standard-SMILES
CCCCCCCCCC(C)O- InChIKey
XMUJIPOFTAHSOK-UHFFFAOYSA-N- Summenformel
- C11H24O
- Durchschnittliche Molmasse
- 172,31 g/mol
- Monoisotopische Masse
- 172,18271539
Namen und Bezeichner
- Bevorzugter Name
- (+-)-2-Undecanol
- IUPAC
- undecan-2-ol
- Lokaler Name
- Undecan-2-ol
- Englischer Name
- 2-Undecanol
- Summenformel
- C11H24O
- Molmasse
- 172.31
Namen und Synonyme
2-UNDECANOLUndecan-2-ol1653-30-12-Hendecanol2-Hydroxyundecanesec-Undecyl AlcoholFEMA No. 324649PCZ1S7LY(+-)-2-UndecanolDTXSID2058673CHEBI:77930RefChem:483844
Weitere Namen anzeigen
FEMA 3246See A14441DL-2-UNDECANOL(±)-undecan-2-ol2-UNDECANOL 99+%2-UNDECANOL, 98+%
DTXCID107962216-722-6Methyl nonyl carbinol113666-64-1MFCD00021958Undecylic alcohol, sec-METHYLNONYLCARBINOL(+)-2-Undecanol
Datenbank-Bezeichner
- CAS
1653-30-1- PubChem CID
- 15448
- DTXSID
DTXSID2058673- ChEMBL
CHEMBL4633278- ChEBI
CHEBI:77930- UNII
- 49PCZ1S7LY
- EC Number
- 216-722-6
- Nikkaji
- J102.385C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,5
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 81
Experimentelle und physikochemische Eigenschaften
Density0.828-0.831 (20 °C)
Solubility
0.197 mg/mL at 25 °C
insoluble in water; soluble in alcohol and ether
(in ethanol)
Boiling Point
232.00 to 233.00 °C. @ 760.00 mm Hg
233 °C
Melting Point-11.00 to -9.00 °C. @ 760.00 mm Hg
Refractive Index1.437-1.439
Physical Description
Colorless liquid; [MSDSonline]
Liquid
colourless liquid
Kovats Retention Index
1287；1285；1287；1294；1288；1286；1298；1270
1309；1311；1307；1304；1310；1303；1311；1294
1706；1723；1710；1723；1726；1712；1712；1717；1717；1723；1724；1706；1723；1726；1717；1738；1722；1722；1705；1717
Physikochemische Eigenschaften
- Schmelzpunkt
- 2 · 2-3 °C
- Siedepunkt
- 130 · 130-131 °C/28 mmHg (lit.) 229-231 °C (lit.)
- Dichte
- 0.828 g/mL · 0.828 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.437(lit.)
- FEMA
- 3246 · 3246 | 2-UNDECANOL
- Flammpunkt
- 226 °F · 226 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Sparingly)
- pka
- 15.28 · 15.28±0.20(Predicted)
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Almost colorless
- Geruch (Odor)
- 100 % · at 100.00 %. fresh waxy clean cloth cotton sarsaparilla
- Geruchsart
- waxy
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- Not miscible or difficult to mix in water. Soluble in alcohol and ethyl ether.
- JECFA Number
- 297 · 297
- BRN
- 1719795 · 1719795
- Henry's Law Constant
- 1.2 · 1.2×10-1 mol/(m3Pa) at 25℃, Yaws (2003)
- InChI
- 1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3
- InChIKey
- XMUJIPOFTAHSOK-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCC(C)O
- LogP
- 4.41 · 4.41
- CAS Datenbank
- 1653 · 1653-30-1(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · 2-Undecanol (1653-30-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；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, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 128 reports by companies from 6 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.
Gefahrenhinweise
Regulatory Information
Chemical: 2-Undecanol
2-Undecanol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryAn irritant; [MSDSonline] See 1-Undecanol.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)；Aquatic Chronic 2 (100%)
Toxikologische Informationen
Adverse EffectsNeurotoxin - Acute solvent syndrome；Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Regulatorische Informationen
Regulatory Information
Chemical: 2-Undecanol
2-Undecanol: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3082 9/PG 3
- hs_code
- 29051990
- risk_code
- 36/37/38-51/53
- hazard_code
- Xi,N
- safety_code
- 26-36-61
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular；Membrane
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Undecanol: ACTIVE
Anwendungen
OccurrenceThe l-form is reportedly found in rue oil and in the essential oil of Litsea odorifera, the d-form occurs in coconut. Also reported found in fresh apple, banana, papaya, strawberry fruit, chive, roasted onion, ginger, other types of ginger, cheddar cheese, Camembert cheese, Gruyere cheese, cognac, Curcuma aeruginosa Roxb., Curcuma heyneana Val., hop oil, coconut, meat, milk, mushroom and sweet corn.
Verwenden2-Undecanol is a useful chemical reagent. It is reported that 2-Undecanol can be converted into aldehyde or ketone under mild conditions in the presence of a copper-based catalyst.
Darstellung
synthetischeBy reduction of methyl nonyl ketone with sodium metal in alcohol; the d-form is isolated from the optically inactive material via the corresponding phthalate and in its salt with strychnine and brucine.
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Ergänzende Hinweise
DefinitionChEBI: A fatty alcohol that is undecane carrying a single hydroxy substituent at position 2.
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