Tridecansure
Tridecanoic acid
Grundinformationen
- CAS
638-53-9- Standard-SMILES
CCCCCCCCCCCCC(=O)O- InChIKey
SZHOJFHSIKHZHA-UHFFFAOYSA-N- Summenformel
- C13H26O2
- Durchschnittliche Molmasse
- 214,34 g/mol
- Monoisotopische Masse
- 214,19328007
Überblick
Tridecanoic acid is a C13 straight-chain saturated fatty acid. It has a role as a plant metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tridecanoate.
Namen und Bezeichner
- Bevorzugter Name
- Tridecanoic acid
- IUPAC
- tridecanoic acid
- Lokaler Name
- Tridecansure
- Englischer Name
- Tridecanoic acid
- Summenformel
- C13H26O2
- Molmasse
- 214.34
Namen und Synonyme
TRIDECANOIC ACID638-53-9n-Tridecanoic acidTridecylic acidn-Tridecoic acidTridecanoicacidMFCD00002741NSC 25955TridecanoicTridecylaten-Tridecanoaten-Tridecoate
Weitere Namen anzeigen
CH?(CH?)??COOHTridecanlic acidTridecanoic Acid(C13:0)TridecylsαureTridecansαureridecanoicaci
NCIOpen2_003250NSC 69131FA 13:0BRN 0508317DTXSID4021684NSC-69131WLN: QV12CHEBI:45919
Datenbank-Bezeichner
- CAS
638-53-9、68002-90-4- PubChem CID
- 12530
- DTXSID
DTXSID4021684- ChEMBL
CHEMBL107874- ChEBI
CHEBI:45919- UNII
- 19936LIY2V
- EC Number
- 211-341-1
- Nikkaji
- J1.715I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,7
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 11
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 143
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
Lipids
Lipids -> Unambiguous Lipids
Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Straight chain fatty acids [FA0101]
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Solubility0.033 mg/mL
Melting Point44.5 °C
Physical Description
White to off-white solid; [Acros Organics MSDS]
Solid
Collision Cross Section
157.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 1.3% (2 of 159) of reports.
Warning
H315 (98.7%): 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 159 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Tridecanoic acid
Tridecanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Tridecanoic acid: Human health tier I assessment
Hazards SummaryCauses convulsions in intravenous lethal-dose studies of mice (LD50 = 130 mg/kg); [RTECS] A skin and eye irritant; [Acros Organics MSDS] See Undecanoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (98.7%)
Toxikologische Informationen
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Sicherheitsdaten
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationTridecanoic acid: ACTIVE
Anwendungen
BeschreibungTridecanoic acid , or tridecylic acid, is a 13-carbon saturated fatty acid with the chemical formula CH3(CH2)11COOH. It is commonly found in dairy products. It is also found in some plants, such as nutmeg, muskmelon, black elderberry, and coconut.
OccurrenceReported found in star fruit oil Cuba (0.30%) and rue oil Cuba (0.07%).
VerwendenTridecanoic acid is a metabolite found in the aging mouse brain. It can be used in organic synthesis which is used to synthesize Testosterone Tridecanoate. It can also be used in wastewater treatment as a glycol ester and to reduce the presence of organic molecules such as caproic acid, alkanoic acid, and multivariate logistic regression.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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