Grundinformationen
- Standard-SMILES
OCCCCO- InChIKey
WERYXYBDKMZEQL-UHFFFAOYSA-N- Summenformel
- C4H10O2
- Durchschnittliche Molmasse
- 90,12 g/mol
- Monoisotopische Masse
- 90,06807956
Namen und Bezeichner
- Bevorzugter Name
- 1,4-Butanediol
- IUPAC
- butane-1,4-diol
- Lokaler Name
- Butan-1,4-diol
- Englischer Name
- 1,4-Butanediol
- Summenformel
- C4H10O2
- Molmasse
- 90.12
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
110-63-4、732189-03-6- PubChem CID
- 8064
- DTXSID
DTXSID2024666- ChEMBL
CHEMBL171623- ChEBI
CHEBI:41189- UNII
- 7XOO2LE6G3
- EC Number
- 203-786-5、615-930-8
- Nikkaji
- J5.097K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,8
- Polarare Oberfläche (TPSA)
- 40,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 6
- Formalladung
- 0
- Komplexität
- 17
Physikochemische Eigenschaften
- Schmelzpunkt
- 16 °C · 16 °C (lit.)
- Siedepunkt
- 230 °C · 230 °C (lit.)
- Dichte
- 1.017 g/mL · 1.017 g/mL at 25 °C (lit.)
- Dampfdichte
- 3.1 · 3.1 (vs air)
- Dampfdruck
- 0.1 hPa · <0.1 hPa (20 °C)
- Brechungsindex
- 20 · n20/D 1.445(lit.)
- Flammpunkt
- 135 °C · 135 °C
- storage temp.
- 30 °C · Store below +30°C.
- Aggregatzustand
- Liquid
- pka
- 14.73 · 14.73±0.10(Predicted)
- Farbe
- Clear colorless
- Geruch (Odor)
- Odorless
- PH
- 7 · 7-8 (500g/l, H2O, 20℃)
- Explosionsgrenze
- 1.95 · 1.95-18.3%(V)
- Wasserlöslichkeit
- Miscible
- Spezifische Wärmekapazität
- 2.22 J/ · Cp(liquid): 2.22 J/(g·K), at 25℃
- BRN
- 1633445 · 1633445
- Henry's Law Constant
- 3.5 · 3.5×104 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
- Dielectric constant
- 30 · 30.0(30℃)
- Stabilität
- Stable. Combustible. Incompatible with strong oxidizing agents, mineral acids, acid chlorides, acid anhydrides.
- Kosmetik-Inhaltsstoffe Funktionen
- SOLVENT
- InChI
- 1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
- InChIKey
- WERYXYBDKMZEQL-UHFFFAOYSA-N
- SMILES
- OCCCCO
- LogP
- -0.88 at · -0.88 at 25℃
- Oberflächenspannung
- 45.33 mN/m · 45.33mN/m at 298.15K
- CAS Datenbank
- 110 · 110-63-4(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · 1,4-Butanediol(110-63-4)
- EPA chemische Informationen
- 1 · 1,4-Butanediol (110-63-4)
Sicherheit und Regulatorisches
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29053980
- RTECS-Nr.
- EK0525000
- risk_code
- 22-67
- Toxizität
- LD50 orally in Rabbit: 1525 mg/kg LD50 dermal Rabbit > 2000 mg/kg
- hazard_code
- Xn
- safety_code
- 36-23-24/25
- Speicherklasse
- 10 - Combustible liquids
- Giftige Stoffe Daten
- 110-63-4(Hazardous Substances Data)
- Hazard Classifications
- Acute Tox. 4 OralSTOT SE 3
- Selbstentzündungstemperatur
- 698 °F
Chemie und Industrie
Anwendungen
VerwendenButanediol and its derivatives is used in a broad spectrum of applications in the chemical industry; amongst others in the manufacturing of technical plastics, polyurethanes, solvents, electronic chemicals and elastic fibres. 1,4-Butanediol is used in the synthesis of epothilones, a new class of cancer drugs. Also used in the stereoselective synthesis of (-)-Brevisamide. 1,4-Butanediol's largest use is within tetrahydrofuran (THF) production, used to make polytetramethylene ether glycol, which goes mainly into spandex fibers, urethane elastomers, and copolyester ethers. It is commonly used as a solvent in the chemical industry to manufacture gamma-butyrolactone and elastic fibers like spandex. It is used as a cross-linking agent for thermoplastic urethanes, polyester plasticizers, paints and coatings. It undergoes dehydration in the presence of phosphoric acid yielded teterahydrofuran, which is an important solvent used for various applications. It acts an intermediate and is used to manufacture polytetramethylene ether glycol (PTMEG), polybutylene terephthalate (PBT) and polyurethane (PU). It finds application as an industrial cleaner and a glue remover. 1,4-butanediol is also used as a plasticiser (e.g. in polyesters and cellulosics), as a carrier solvent in printing ink, a cleaning agent, an adhesive (in leather, plastics, polyester laminates and polyurethane footwear), in agricultural and veterinary chemicals and in coatings (in paints, varnishes and films).
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