Tridecanoic acid

HCID 12530CAS 638-53-9
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Grundinformationen

Standard-SMILES
CCCCCCCCCCCCC(=O)O
InChIKey
SZHOJFHSIKHZHA-UHFFFAOYSA-N
Summenformel
C13H26O2
Durchschnittliche Molmasse
214,34 g/mol
Monoisotopische Masse
214,19328007

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 25955NSC 69131BRN 0508317DTXSID4021684NSC-69131
Weitere Namen anzeigen
CH?(CH?)??COOHTridecanlic acidTridecanoic Acid(C13:0)TridecylsαureTridecansαureridecanoicaci
FA 13:0NCIOpen2_003250CHEBI:4591919936LIY2VHY-Y1718NSC69131BDBM50511038NSC-25955

Datenbank-Bezeichner

CAS
638-53-9、68002-90-4
PubChem CID
12530
DTXSID
DTXSID4021684
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

Experimentelle und physikochemische Eigenschaften

Solubility · 2 Einträge

33

0.033 mg/mL

Boiling Point312.4
Melting Point · 2 Einträge

44.5

44.5 °C

Physical Description · 2 Einträge

White to off-white solid; [Acros Organics MSDS]

Solid

Kovats Retention Index · 3 Einträge

1666；1668；1659；1647；1651；1660；1668；1645；1648；1669

1667.2；1662；1664；1678；1662；1680；278.19；277.6

2573；2603；2617；2617；2651；2617；2617.1；2617；2570；2664

Collision Cross Section · 2 Einträge

157.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]

155.16 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physikochemische Eigenschaften

Schmelzpunkt
41 · 41-42 °C(lit.)
Siedepunkt
236 °C100 · 236 °C100 mm Hg(lit.)
Dichte
0.9582 g/cm3 · 0.9582 g/cm3 (20 ºC)
Brechungsindex
1.4498 · 1.4498 (589.3 nm 20℃)
FEMA
4336 · 4336 | TRIDECANOIC ACID
Flammpunkt
230 °F · >230 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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]；H319 (98.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Reported as not meeting GHS hazard criteria per 2 of 159 reports by companies.；There are 8 notifications provided by 157 of 159 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
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%)；Eye Irrit. 2 (98.7%)；STOT SE 3 (98.1%)

Regulatorische Informationen

Regulatory Information · 2 Einträge

Chemical: Tridecanoic acid

Tridecanoic acid: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk
3
tsca
TSCA listed
hs_code
29159000
RTECS-Nr.
YD3850000
risk_code
36/37/38
hazard_code
Xi

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular；Membrane

Verwendung und Herstellung

Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationTridecanoic acid: ACTIVE
Anwendungen · 3 Einträge

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

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: 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.

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