Grundinformationen
- Standard-SMILES
OCCCCCCCCCCCCCCCCO- InChIKey
GJBXIPOYHVMPQJ-UHFFFAOYSA-N- Summenformel
- C16H34O2
- Durchschnittliche Molmasse
- 258,44 g/mol
- Monoisotopische Masse
- 258,25588033
Überblick
1,16-hexadecanediol is a diol that is hexadecane substituted by hydroxy groups at positions 1 and 16. It has a role as a plant metabolite. It is a diol and a long-chain primary fatty alcohol. It derives from a hydride of a hexadecane.
Namen und Bezeichner
- Bevorzugter Name
- 1,16-Hexadecanediol
- IUPAC
- hexadecane-1,16-diol
- Lokaler Name
- Hexadecan-1,16-diol
- Englischer Name
- 1,16-HEXADECANEDIOL
- Summenformel
- C16H34O2
- Molmasse
- 258.44
Namen und Synonyme
1,16-Hexadecanediol7735-42-4Hexadecane-1,16-diol1,16-DihydroxyhexadecaneZ799LHM79S1,16-hexadecane-diolEINECS 231-794-9DTXSID7064788RefChem:410386DTXCID3047972231-794-9Hexadecamethylene glycol
Weitere Namen anzeigen
Hexadecanediol1,16-HexadecanolHexadecanediol,95%1,16-Hexydecanediol1，16-HexanedecanediolUndecane dibasic acid1,16-Hexadecanediol>
23079-20-1MFCD00002821C16H34O2H05521,16 Hexadecandiolhexadecan-1,16-diolalpha,omega-hexadecanediolUNII-Z799LHM79S
Datenbank-Bezeichner
- CAS
23079-20-1、7735-42-4- PubChem CID
- 82184
- DTXSID
DTXSID7064788- ChEMBL
CHEMBL448715- ChEBI
CHEBI:195244- UNII
- Z799LHM79S
- EC Number
- 231-794-9
- Nikkaji
- J150.914D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,7
- Polarare Oberfläche (TPSA)
- 40,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 15
- Schwere Atome
- 18
- Formalladung
- 0
- Komplexität
- 121
Physikochemische Eigenschaften
- Schmelzpunkt
- 91 · 91-94 °C (lit.)
- Siedepunkt
- 197 · 197-199 °C/3 mmHg (lit.)
- Dichte
- 0.8878 · 0.8878 (rough estimate)
- Brechungsindex
- 1.476 · 1.4760 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- almost transparency in hot Methanol
- Aggregatzustand
- powder to crystal
- pka
- 14.9 · 14.90±0.10(Predicted)
- Farbe
- White to Almost white
- BRN
- 1811931 · 1811931
- InChI
- InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
- InChIKey
- GJBXIPOYHVMPQJ-UHFFFAOYSA-N
- SMILES
- C(O)CCCCCCCCCCCCCCCO
- CAS Datenbank
- 7735 · 7735-42-4(CAS DataBase Reference)
- EPA chemische Informationen
- 1 · 1,16-Hexadecanediol (7735-42-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information1,16-Hexadecanediol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- F
- 9
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2905.39.9000
- risk_code
- 38
- hazard_code
- Xi
- safety_code
- 36/37
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Skin Irrit. 2
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information1,16-Hexadecanediol: INACTIVE
Anwendungen
Verwenden1,16-Hexadecanediol was used to activate Mps1 MAP kinase pathway. It was also used to accumulate BChl c monoesterified with the corresponding diols.
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