2-トリデカノン

2-Tridecanone

HCID 11622CAS 593-08-8

基本情報

標準SMILES
CCCCCCCCCCCC(C)=O
InChIKey
CYIFVRUOHKNECG-UHFFFAOYSA-N
分子式
C13H26O
平均分子量
198.34 g/mol
単同位体質量
198.19836545

名称と識別子

優先名称
2-Tridecanone
IUPAC
tridecan-2-one
現地名
2-トリデカノン
英語名
2-Tridecanone
分子式
C13H26O
分子量
198.34

名称と別名

2-TRIDECANONETridecan-2-one593-08-8Methyl undecyl ketoneTridecanone-2Hendecyl methyl ketoneFEMA No. 3388NSC 14763DTXSID40220705Q35VHX26KNSC-14763DTXCID302070
名称をさらに表示
2-トリデカノンメチルウンデシルケトントリデカン-2-オン3-TRIDECANONEFEMA 33882-TRIDECANONE FOR SYNTHESIS 250 G2-TridecaneTridecanon-2Tridecan-2-on
CHEBI:77928RefChem:89498209-784-0Mathyl undecyl kepoje2-TridecankjeMethyl n-undecyl ketoneTRIDECANONEMFCD00008968

データベース識別子

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

物性

構造計算による物性

XLogP
5.2
極性表面積
17.1 Ų
水素結合供与体数
0
水素結合受容体数
1
回転可能結合数
10
重原子数
14

実験および物理化学的性質

Density · 2 件

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

0.817-0.823

Solubility · 3 件

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 件

505 °F at 760 mmHg (NTP, 1992)

134.00 °C. @ 10.00 mm Hg

162 °C (15 mmHg)

Melting Point · 2 件

86.1 °F (NTP, 1992)

29 °C

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

物理化学的性質

融点
24 · 24-27 °C (lit.)
沸点
134 °C/10 · 134 °C/10 mmHg (lit.) 263 °C (lit.)
比重(密度)
0.822 g/mL · 0.822 g/mL at 25 °C (lit.)
屈折率
20 · n20/D 1.435(lit.)
FEMA
3388 · 3388 | 2-TRIDECANONE
闪点
230 °F · >230 °F

化学的性質

化学的特性2-Tridecanone has a warm, oily, herbaceous odor reminiscent of nut.

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 3 件

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 件

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.

安全と保護具

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

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 件

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 件

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)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity Summary · 1 件

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 件

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.

法規制情報

Regulatory Information · 3 件

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

安全データ

wgk
2
tsca
TSCA listed
ridadr
UN 3077 9/PG 3
hs_code
29141900
risk_code
50
化審法
(2)-542

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

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

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
応用分野 · 3 件

天然物の起源Reported 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.

使用2-Tridecanone was used to study the impact of soil amendments in onion bulbs.

一般的な説明White crystalline solid.

調製方法

製造方法By heating a mixture of lauric acid and acetic acid over thorium oxide at 450°C.

補足説明

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

関連反応

18 件

関連ノート

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