Hexadecandisure

Hexadecanedioic acid

HCID 10459CAS 505-54-4

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Grundinformationen

Standard-SMILES: O=C(O)CCCCCCCCCCCCCCC(=O)O
InChIKey: QQHJDPROMQRDLA-UHFFFAOYSA-N
Summenformel: C16H30O4
Durchschnittliche Molmasse: 286,41 g/mol
Monoisotopische Masse: 286,21440944

Überblick

Hexadecanedioic acid is an alpha,-dicarboxylic acid that is the 1,14-dicarboxy derivative of tetradecane. It has a role as a human metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a hexadecanedioate(2-).

Namen und Bezeichner

Bevorzugter Name: Hexadecanedioic acid
IUPAC: hexadecanedioic acid
Lokaler Name: Hexadecandisure
Englischer Name: HEXADECANEDIOIC ACID
Summenformel: C16H30O4
Molmasse: 286.41

Namen und Synonyme

HEXADECANEDIOIC ACID505-54-4Thapsic acid1,16-Hexadecanedioic acid1,14-Tetradecanedicarboxylic acidCHEBI:73722SVZ90045Y2NSC-15164DTXSID2060129RefChem:145955DTXCID9040847208-013-5

Weitere Namen anzeigen

HEXADECANEhexadecanedioateHEXADECANE DIACIDHexadecandioic AcidDICARBOXYLIC ACID C16HexadecanedioicAcid>Hexadecanedioicacid,94%

Hexadecane-1,16-dioic acidMFCD00002746ThapsateThaspic acidHEXADECANEDIOICACIDSCHEMBL36069MEGxp0_000578a,w-Tetradecanedicarboxylic acid

Datenbank-Bezeichner

CAS: 505-54-4
PubChem CID: 10459
DTXSID: DTXSID2060129
ChEMBL: CHEMBL4519590
ChEBI: CHEBI:73722
UNII: SVZ90045Y2
EC Number: 208-013-5
Nikkaji: J11.794C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,4
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 15
Schwere Atome: 20
Formalladung: 0
Komplexität: 225

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]

SpringerMaterials PropertiesBoiling point

Melting Point120 - 123 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 120 · 120-123 °C(lit.)
Siedepunkt: 451.08 °C · 451.08°C (rough estimate)
Dichte: 1.0351 · 1.0351 (rough estimate)
Dampfdruck: 0 Pa · 0Pa at 25℃
Brechungsindex: 1.4485 · 1.4485 (estimate)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.48 · 4.48±0.10(Predicted)
Farbe: White to Off-White
Wasserlöslichkeit: 5.098 mg/L · 5.098mg/L at 20℃
BRN: 1792831 · 1792831
Stabilität: Stable. Incompatible with bases, oxidizing agents, reducing agents. Combustible.
InChI: 1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
InChIKey: YGMGJMSLLNODQV-UHFFFAOYSA-N
SMILES: OC(=O)CCCCCCCCCCCCCCC(O)=O
LogP: 4.67 at · 4.67 at 25℃
CAS Datenbank: 505 · 505-54-4(CAS DataBase Reference)
EPA chemische Informationen: Hexadecanedioic acid (505-54-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 18-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27395

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29171900
risk_code: 36/37/38
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

General Manufacturing InformationHexadecanedioic acid: ACTIVE

Anwendungen

VerwendenHexadecanedioic Acid is a useful research intermediate for the studies of blood pressure regulations in humans. Hexadecandedioate works in collaboration with SLCO1B1 as a potential therapy for statin.