Tridecanal

HCID 25311CAS 10486-19-8

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Grundinformationen

Standard-SMILES: CCCCCCCCCCCCC=O
InChIKey: BGEHHAVMRVXCGR-UHFFFAOYSA-N
Summenformel: C13H26O
Durchschnittliche Molmasse: 198,34 g/mol
Monoisotopische Masse: 198,19836545

Überblick

Tridecanal is a long-chain fatty aldehyde that is tridecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has a role as a volatile oil component and a human metabolite. It is a n-alkanal, a saturated fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a tridecane.

Namen und Bezeichner

Bevorzugter Name: Tridecanal
IUPAC: tridecanal
Lokaler Name: Tridecanal
Englischer Name: Tridecanal
Summenformel: C13H26O
Molmasse: 198.34

Namen und Synonyme

TRIDECANAL10486-19-8Tridecyl aldehyde1-Tridecanaln-tridecanalTridecanaldehyden-TridecylaldehydeTridecane aldehydeUNII-193923TA82EINECS 234-004-0TRIDECANAL [FHFI]193923TA82

Weitere Namen anzeigen

AVALONE M1-TridecanoneTridecanal >TRIDECANAL 95+%TRIDECYLALDEHYDEN-TRIDECANALDEHYDE

DTXSID4021682FEMA NO. 4335CHEBI:89816aldehyde 13-13RefChem:191439DTXCID501682234-004-0BGEHHAVMRVXCGR-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 10486-19-8
PubChem CID: 25311
DTXSID: DTXSID4021682
ChEMBL: CHEMBL2228568
ChEBI: CHEBI:89816
UNII: 193923TA82
EC Number: 234-004-0
Nikkaji: J97.278I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,4
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 11
Schwere Atome: 14
Formalladung: 0
Komplexität: 110

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aldehydes

LipidsFatty Acyls [FA] -> Fatty aldehydes [FA06]

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (Tridecanal) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Boiling Point132.00 to 136.00 °C. @ 8.00 mm Hg

Physikochemische Eigenschaften

Schmelzpunkt: 15 °C · 15°C
Siedepunkt: 132 · 132-136 °C8 mm Hg(lit.)
Dichte: 0.835 g/mL · 0.835 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.437(lit.)
FEMA: 4335 · 4335 | TRIDECANAL
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Wasserlöslichkeit: Insoluble in water
Aggregatzustand: Liquid
Farbe: White or Colorless to Light yellow
Geruch (Odor): 1 % · at 1.00 % in dipropylene glycol. fresh clean aldehydic soapy citrus petal waxy grapefruit peel
Geruchsart: aldehydic
Biologische Quelle: synthetic
JECFA Number: 2301 · 2301
Henry's Law Constant: 5.8 · 5.8×10-3 mol/(m3Pa) at 25℃, Yaws (2003)
Major Application: flavors and fragrances
Kosmetik-Inhaltsstoffe Funktionen: PERFUMING
InChI: 1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3
InChIKey: BGEHHAVMRVXCGR-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCC=O
LogP: 5.69 · 5.69
CAS Datenbank: 10486 · 10486-19-8(CAS DataBase Reference)
NIST chemische Informationen: Tridecanal(10486-19-8)
EPA chemische Informationen: Tridecanal (10486-19-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (17.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 136 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Tridecanal

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

Hazards SummaryAn irritant; [Alfa Aesar MSDS]

Peroxide Forming Chemical · 5 Einträge

Tridecanal

D*: Other compounds that may form peroxides

Bretherick's

A mixture of isomers was reported to have ignited after extended contact with air. See Bretherick's.

Steele, A. B. et al., Chem. Engrg., 1959, 66(4), 160

Hazard Classes and CategoriesSkin Corr. 1B (17.6%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 2912.19.5000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular

Verwendung und Herstellung

Use Classification · 2 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationTridecanal: ACTIVE

Anwendungen · 2 Einträge

OccurrenceReported found in angelica seed oil CO2 extract (0.50%), blood orange oil (Citrus senensis L. var. Sanguinello) Italy (trace), blood orange oil (Citrus senensis L. var. Tarocco) Italy (trace), blood orange oil Italy (trace), cistus oil (0.1%), coriander leaf oil (1.43–1.44%), Herniaria incana Lam. oil Greece (5.80%), orange peel oil sweet c.p. blond Italy (trace), and witch hazel leaf oil (0.24%).

VerwendenTridecanal is a model compound in the nonradioactive assay/RP-HPLC-fluorescence analysis of aliphatic aldehydes employing the Hantzsch reaction.