Dodecan-1,12-diol

1,12-Dodecanediol

HCID 79758CAS 5675-51-4

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Grundinformationen

Standard-SMILES: OCCCCCCCCCCCCO
InChIKey: GHLKSLMMWAKNBM-UHFFFAOYSA-N
Summenformel: C12H26O2
Durchschnittliche Molmasse: 202,33 g/mol
Monoisotopische Masse: 202,19328007

Überblick

1,12-dodecanediol is a medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 12. It has a role as an Escherichia coli metabolite. It is a medium-chain primary fatty alcohol and a dodecanediol.

Namen und Bezeichner

Bevorzugter Name: 1,12-Dodecanediol
IUPAC: dodecane-1,12-diol
Lokaler Name: Dodecan-1,12-diol
Englischer Name: 1,12-Dodecanediol
Summenformel: C12H26O2
Molmasse: 202.33

Namen und Synonyme

1,12-Dodecanediol5675-51-4Dodecamethylene glycolEINECS 227-133-9DTXSID1074919NSC 81250Dodecane1,12diolRefChem:71195DTXCID5042110GHLKSLMMWAKNBM-UHFFFAOYSA-NDodecane-1,12-diolMFCD00004755

Weitere Namen anzeigen

Dodecan-1,12-diol10,12-Dodecanediol1,12-Dodecyl GlycolDodecaMethylene diol1,12-Dodecanediol>DODECAMETHYLENE GLYCO1,12-Dodecanediol 99%

1,12-DihydroxydodecaneCHEMBL17440S694C87MF3NSC-81250NSC812501,12-Dodecandiol1,12-dodecane diolSCHEMBL36137

Datenbank-Bezeichner

CAS: 5675-51-4
PubChem CID: 79758
DTXSID: DTXSID1074919
ChEMBL: CHEMBL17440
ChEBI: CHEBI:228137
UNII: S694C87MF3
EC Number: 227-133-9
Nikkaji: J123.971F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,1
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 11
Schwere Atome: 14
Formalladung: 0
Komplexität: 82,3

Experimentelle und physikochemische Eigenschaften

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionColorless crystalline solid; [Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 79 · 79-81 °C (lit.)
Siedepunkt: 189 °C/12 · 189 °C/12 mmHg (lit.)
Dichte: 0.9216 · 0.9216 (rough estimate)
Dampfdruck: 0 Pa · 0Pa at 20℃
Brechungsindex: 1.4656 · 1.4656 (estimate)
Flammpunkt: 176 °C · 176°C
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 1 g/l · <1g/l
pka: 14.9 · 14.90±0.10(Predicted)
Aggregatzustand: Powder
Farbe: Orange to red to brown
Wasserlöslichkeit: Soluble in alcohol and warm ether. Insoluble in water and petroleum ether.
BRN: 1742760 · 1742760
InChI: 1S/C12H26O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,1-12H2
InChIKey: GHLKSLMMWAKNBM-UHFFFAOYSA-N
SMILES: OCCCCCCCCCCCCO
LogP: 3.1 at · 3.1 at 20℃
CAS Datenbank: 5675 · 5675-51-4(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,12-Dodecanediol(5675-51-4)
EPA chemische Informationen: 1 · 1,12-Dodecanediol (5675-51-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

This chemical does not meet GHS hazard criteria for 61.1% (11 of 18) of all reports.

H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 18 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 15-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23428

1,12-Dodecanediol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Aldrich MSDS] See 1-Dodecanol.

Hazard Classes and CategoriesAquatic Chronic 3 (33.3%)

Toxikologische Informationen

Adverse EffectsNeurotoxin - Acute solvent syndrome

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
hs_code: 29053990
safety_code: 22
Speicherklasse: 11 - Combustible Solids
Selbstentzündungstemperatur: 300 °C

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,12-Dodecanediol: ACTIVE

Anwendungen

Verwenden1,12-Dodecanediol is used in the polyester polyols for polyurethanes, coatings and inks, adhesives, lastomers, polyesters and co polyesters, polymer cross linkers, pharmaceutical intermediates, fragrances.