Tridecan-2-on

2-Tridecanone

HCID 11622CAS 593-08-8

Grundinformationen

Standard-SMILES
CCCCCCCCCCCC(C)=O
InChIKey
CYIFVRUOHKNECG-UHFFFAOYSA-N
Summenformel
C13H26O
Durchschnittliche Molmasse
198,34 g/mol
Monoisotopische Masse
198,19836545

Namen und Bezeichner

Bevorzugter Name
2-Tridecanone
IUPAC
tridecan-2-one
Lokaler Name
Tridecan-2-on
Englischer Name
2-Tridecanone
Summenformel
C13H26O
Molmasse
198.34

Namen und Synonyme

2-TRIDECANONETridecan-2-one593-08-8Methyl undecyl ketoneTridecanone-2Hendecyl methyl ketoneFEMA No. 3388NSC 14763DTXSID40220705Q35VHX26KNSC-14763DTXCID302070
Weitere Namen anzeigen
3-TRIDECANONEFEMA 33882-TRIDECANONE FOR SYNTHESIS 250 G2-TridecaneTridecanon-2Tridecan-2-on
CHEBI:77928RefChem:89498209-784-0Mathyl undecyl kepoje2-TridecankjeMethyl n-undecyl ketoneTRIDECANONEMFCD00008968

Datenbank-Bezeichner

CAS
593-08-8
PubChem CID
11622
DTXSID
DTXSID4022070
ChEMBL
CHEMBL480097
ChEBI
CHEBI:77928
UNII
5Q35VHX26K
EC Number
209-784-0
Nikkaji
J94.924H

Eigenschaften

Berechnete Struktureigenschaften

XLogP
5,2
Polarare Oberfläche (TPSA)
17,1 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
10
Schwere Atome
14

Experimentelle und physikochemische Eigenschaften

Density · 2 Einträge

0.8217 at 86 °F (NTP, 1992) - Less dense than water; will float

0.817-0.823

Solubility · 3 Einträge

less than 1 mg/mL at 73 °F (NTP, 1992)

soluble in alcohol, propylene glycol and oils; insoluble in water

(in ethanol)

Flash Point225 °F (NTP, 1992)
Boiling Point · 3 Einträge

505 °F at 760 mmHg (NTP, 1992)

134.00 °C. @ 10.00 mm Hg

162 °C (15 mmHg)

Melting Point · 2 Einträge

86.1 °F (NTP, 1992)

29 °C

Vapor Pressure1 mmHg at 188.2 °F ; 20 mmHg at 298.0 °F (NTP, 1992)

Physikochemische Eigenschaften

Schmelzpunkt
24 · 24-27 °C (lit.)
Siedepunkt
134 °C/10 · 134 °C/10 mmHg (lit.) 263 °C (lit.)
Dichte
0.822 g/mL · 0.822 g/mL at 25 °C (lit.)
Brechungsindex
20 · n20/D 1.435(lit.)
FEMA
3388 · 3388 | 2-TRIDECANONE
Flammpunkt
230 °F · >230 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H400 (96.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (97.6%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1596 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;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 · 3 Einträge

Chemical: 2-Tridecanone

Regulation (EC) No 1831/2003 (amended)

2-Tridecanone: Does not have an individual approval but may be used under an appropriate group standard

Fire HazardsThis chemical is combustible. (NTP, 1992)
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Aldrich MSDS] See 2-Undecanone.
Reactive GroupKetones
Reactivity Profile · 1 Eintrag

Ketones, such as 2-TRIDECANONE, are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4.

Air and Water ReactionsInsoluble in water.

Sicherheit und Schutzausrüstung

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 Eintrag

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

Nonfire Spill Response · 1 Eintrag

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992)

Personal Protective Equipment (PPE) · 1 Eintrag

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Toxikologische Informationen

Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity Summary · 1 Eintrag

The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 2-Tridecanone as described in this safety assessment. Data from read-across analog 2-heptanone (CAS # 110-43-0) show that 2-tridecanone is not expected to be genotoxic and provide a calculated Margin of Exposure (MOE) greater than 100 for the repeated dose toxicity and reproductive toxicity endpoints. Data from read-across analog 2-heptanone (CAS # 110-43-0) show that there are no safety concerns for 2-tridecanone for skin sensitization under the current declared levels of use. The photoirritation/photoallergenicity endpoints were evaluated based on ultraviolet/visible (UV/Vis) spectra, and 2-tridecanone is not expected to be photoirritating/photoallergenic. The local respiratory toxicity endpoint was evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class II material, and the exposure to 2-tridecanone is below the TTC (0.47 mg/day).

Environmental Fate/Exposure Summary · 1 Eintrag

The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 2-Tridecanone as described in this safety assessment. It was found not to be Persistent, Bioaccumulative, and Toxic (PBT) as per the International Fragrance Association (IFRA) Environmental Standards, and its risk quotients, based on its current volume of use in Europe and North America (i.e., Predicted Environmental Concentration/Predicted No Effect Concentration [PEC/PNEC]), are less than 1.

Regulatorische Informationen

Regulatory Information · 3 Einträge

Chemical: 2-Tridecanone

Regulation (EC) No 1831/2003 (amended)

2-Tridecanone: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk
2
tsca
TSCA listed
ridadr
UN 3077 9/PG 3
hs_code
29141900
risk_code
50
hazard_code
N

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

UsesUsed as flavoring agent or adjuvant; [FDA] An ant alarm pheromone; Used as a flavoring essence; [NTP]
Use Classification · 4 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Tridecanone: ACTIVE
Anwendungen · 2 Einträge

OccurrenceReported found in coconut and palm oils; also in the oil of Schizandra nigra Max. (Matsubusa). Also reported found in American cranberry, rabbiteye blueberry, raspberry, other types of ginger, blue cheeses, cheddar cheese, Swiss cheese, Camembert cheese, Gruyere cheese, Limburger cheese, parmesan cheese, other cheeses, grapefruit juice, fejoia fruit, onion, shallot, leek, chive, ginger, butter, milk, cream, milk powder, roast chicken, chicken fat, cooked beef and mutton, pork liver, hop oil, cognac, rum, coconut meat, mango, rice, corn oil, wort, dried bonito, mountain papaya and maté.

Verwenden2-Tridecanone was used to study the impact of soil amendments in onion bulbs.

Darstellung

synthetischeBy heating a mixture of lauric acid and acetic acid over thorium oxide at 450°C.

Ergänzende Hinweise

DefinitionChEBI: A methyl ketone that is tridecane in which the methylene hydrogens at position 2 are replaced by an oxo group.

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