12-Hydroxydodecansure

12-Hydroxydodecanoic Acid

HCID 79034CAS 505-95-3

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Grundinformationen

Standard-SMILES: O=C(O)CCCCCCCCCCCO
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
Summenformel: C12H24O3
Durchschnittliche Molmasse: 216,32 g/mol
Monoisotopische Masse: 216,17254463

Überblick

12-hydroxylauric acid is a medium-chain fatty acid that is the 12-hydroxylated derivative of lauric acid. It has a role as a human metabolite. It is functionally related to a dodecanoic acid. It is a conjugate acid of a 12-hydroxylaurate.

Namen und Bezeichner

Bevorzugter Name: 12-Hydroxydodecanoic Acid
IUPAC: 12-hydroxydodecanoic acid
Lokaler Name: 12-Hydroxydodecansure
Englischer Name: 12-Hydroxydodecanoic acid
Summenformel: C12H24O3
Molmasse: 216.32

Namen und Synonyme

12-Hydroxydodecanoic acid505-95-312-hydroxylauric acidomega-hydroxylauric acidCHEBI:39567SUH3LR2K9DDTXSID90198521NSC-159293NSC-664211RefChem:437341DTXCID50121012208-025-0

Weitere Namen anzeigen

12-hydroxydodecanic acid12-Hydroxydodecanoic acid 97%12-Hydroxydodecanoic acid - [H94813]12-Hydroxydodecanoic acid, 10 mM in DMSO12-Hydroxydodecanoic acid, 97% white powder2-[(5-Methylfuran-2-yl)methyl]-2,3-dihydro-1H-pyrazol-3-imine hydrochloride

Dodecanoic acid,12-hydroxy-Dodecanoic acid, 12-hydroxy-Sabinic acid12-hydroxy-dodecanoic acid12-hydroxy lauric acid12-HYDROXYDODECANOICACIDomega-Hydroxydodecanoic acidMFCD00002739

Datenbank-Bezeichner

CAS: 505-95-3
PubChem CID: 79034
DTXSID: DTXSID90198521
ChEMBL: CHEMBL55068
ChEBI: CHEBI:39567
UNII: SUH3LR2K9D
EC Number: 208-025-0
Nikkaji: J182.260H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 11
Schwere Atome: 15
Formalladung: 0
Komplexität: 146

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]

Melting Point85.00 to 88.00 °C. @ 760.00 mm Hg

Physical DescriptionSolid

Collision Cross Section · 2 Einträge

152.6 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

160.3 Å² [M+Na]+

Physikochemische Eigenschaften

Schmelzpunkt: 85 · 85-88 °C(lit.)
Siedepunkt: 296.74 °C · 296.74°C (rough estimate)
Dichte: 0.988 · 0.988±0.06 g/cm3 (20 ºC 760 Torr)
Brechungsindex: 1.441 · 1.4410 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 4.78 · 4.78±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White
BRN: 1238370 · 1238370
Stabilität: Stable. Incompatible with bases, reducing agents and oxidizing agents. Combustible. May cause dust explosion when mixed with air.
InChI: 1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
SMILES: OCCCCCCCCCCCC(O)=O
LogP: 2.866 · 2.866 (est)

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: 3
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites12-Hydroxylauric acid is a known human metabolite of lauric acid.

Cellular LocationsExtracellular

Anwendungen

Verwenden12-Hydroxydodecanoic acid was used in the synthesis of high molecular weight poly[(12-hydroxydodecanoate)-co-(12-hydroxystearate)] [poly(12HD-co-12HS)] samples with variable monomer ratios using methyl 12-hydroxystearate.