Grundinformationen
- Standard-SMILES
CC(O)CCC(C)O- InChIKey
OHMBHFSEKCCCBW-UHFFFAOYSA-N- Summenformel
- C6H14O2
- Durchschnittliche Molmasse
- 118,17 g/mol
- Monoisotopische Masse
- 118,09937969
Überblick
Hexane-2,5-diol is a glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It is one of the principal metabolites of n-hexane. It is a glycol and a secondary alcohol. It derives from a hydride of a hexane.
Namen und Bezeichner
- Bevorzugter Name
- 2,5-Hexanediol
- IUPAC
- hexane-2,5-diol
- Lokaler Name
- Hexan-2,5-diol
- Englischer Name
- 2,5-Hexanediol
- Summenformel
- C6H14O2
- Molmasse
- 118.17
Namen und Synonyme
hexane-2,5-diol2,5-HEXANEDIOL2935-44-6Diisopropanol2,5-DihydroxyhexaneCHEBI:84894DTXSID50871000RefChem:83013DTXCID90818676220-910-3MFCD000045572,5-hexandiol
Weitere Namen anzeigen
HEXANEDIOLHexan-2,5-diol2,5-hexanediole2,5-hexylenglycol2,5-Hexanediol>rac-2,5-hexanediol
SCHEMBL37610WLN: QY1&2YQ1(2R,5R)-2,5-hexandioleNSC36994-01-00-02562 (Beilstein Handbook Reference)CS-0377979EN300-517602,5-Hexylene glycol
Datenbank-Bezeichner
- CAS
2935-44-6- PubChem CID
- 18049
- DTXSID
DTXSID50871000- ChEBI
CHEBI:84894- EC Number
- 220-910-3
- Nikkaji
- J7.944H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,4
- Polarare Oberfläche (TPSA)
- 40,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 46,5
Experimentelle und physikochemische Eigenschaften
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesChemical shift
LogP0.62 (estimated)
DensityRelative density (water = 1): 0.97
SolubilitySolubility in water: freely soluble
Flash Point101 °C
Boiling Point216 °C
Melting Point43 °C
Vapor DensityRelative vapor density (air = 1): 4.1
Physical Description
Colorless liquid; [ICSC] Light yellow viscous liquid; [Sigma-Aldrich MSDS]
COLOURLESS LIQUID.
Autoignition Temperature490 °C
Physikochemische Eigenschaften
- Schmelzpunkt
- 43 °C · 43°C
- Siedepunkt
- 216 · 216-218 °C (lit.)
- Dichte
- 0.961 g/mL · 0.961 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.447(lit.)
- Flammpunkt
- 215 °F · 215 °F
- storage temp.
- 2 · 2-8°C
- pka
- 14.87 · 14.87±0.20(Predicted)
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Light orange to Yellow
- Wasserlöslichkeit
- Soluble
- BRN
- 1719248 · 1719248
- Henry's Law Constant
- 1.4 · 1.4×104 mol/(m3Pa) at 25℃, Compernolle and Müller (2014)
- InChI
- 1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3
- InChIKey
- OHMBHFSEKCCCBW-UHFFFAOYSA-N
- SMILES
- CC(O)CCC(C)O
- LogP
- -0.06 · -0.060 (est)
- Oberflächenspannung
- 31.9 mN/m · 31.9mN/m at 293.15K
- CAS Datenbank
- 2935 · 2935-44-6(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2,5-Hexanediol(2935-44-6)
- EPA chemische Informationen
- 2 · 2,5-Hexanediol (2935-44-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationChemical: 2,5-Hexanediol
Fire HazardsCombustible. Risk of fire and explosion on contact with oxidants.
Hazards Summary
Causes parasympathomimetic effects, retinal changes, endocrine changes, changes in thymus and spleen weights, changes in blood cell counts, weight loss, degenerative changes of spinal cord, changes in recordings from peripheral motor nerve, kidney changes, and muscle weakness in repeated-dose oral studies of rats; [RTECS] A toxic metabolite of n-hexane; An eye irritant; May cause immune system effects, leading to dysfunction of the thymus, spleen, and adrenal glands; Chronic exposure may cause nerve degeneration of the central and peripheral nervous systems; [ICSC] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]
Chemical DangersReacts violently with oxidants. This generates fire and explosion hazard.
Physical DangersThe vapour is heavier than air.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheit und Schutzausrüstung
Fire FightingUse water spray, powder, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.
First Aid Measures
Fresh air, rest. Seek medical attention if you feel unwell.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .
Safe StorageSeparated from oxidants. Ventilation along the floor.
Spillage Disposal
Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking and spilled liquid in sealable containers as far as possible. Wash away remainder with plenty of water. Then store and dispose of according to local regulations.
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames. NO contact with oxidizing agents. See Chemical Dangers
Inhalation RiskNo indication can be given about the rate at which a harmful concentration of this substance in the air is reached.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation.
Effects of Long Term ExposureThe substance may have effects on the central nervous system and peripheral nervous system. This may result in degeneration of the nerves.
Effects of Short Term ExposureThe substance is severely irritating to the eyes. The vapour is irritating to the upper respiratory tract and eyes. The substance may cause effects on the nervous system. This may result in neuropathy. The effects may be delayed.
Toxikologische Informationen
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Exposure RoutesThe substance can be absorbed into the body by ingestion, through the skin and by inhalation.
Signs and Symptoms
Sore throat. Cough. Burning sensation behind the breastbone.
Redness. Pain.
Sore throat.
ICSC Environmental DataEnvironmental effects from the substance have not been investigated adequately.
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29053990
- RTECS-Nr.
- MO2275000
- risk_code
- 22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-36-37/39
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information2,5-Hexanediol: ACTIVE
Anwendungen
Verwenden2,5-Hexanediol is used as an organic chemical synthesis intermediate.
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Ergänzende Hinweise
DefinitionChEBI: Hexane-2,5-diol is a glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It is a glycol and a secondary alcohol. It derives from a hydride of a hexane.
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