2-트리데카논

2-Tridecanone

HCID 11622CAS 593-08-8

기본 정보

표준 SMILES
CCCCCCCCCCCC(C)=O
InChIKey
CYIFVRUOHKNECG-UHFFFAOYSA-N
분자식
C13H26O
평균 분자량
198.34 g/mol
단동위원소 질량
198.19836545

이름 및 식별자

우선 이름
2-Tridecanone
IUPAC
tridecan-2-one
현지명
2-트리데카논
영어명
2-Tridecanone
분자식
C13H26O
분자량
198.34

이름 및 동의어

2-TRIDECANONETridecan-2-one593-08-8Methyl undecyl ketoneTridecanone-2Hendecyl methyl ketoneFEMA No. 3388NSC 14763DTXSID40220705Q35VHX26KNSC-14763DTXCID302070
이름 더 보기
2-트리데카논2-트라이드카논3-TRIDECANONEFEMA 33882-TRIDECANONE FOR SYNTHESIS 250 G2-TridecaneTridecanon-2Tridecan-2-on
CHEBI:77928RefChem:89498209-784-0Mathyl undecyl kepoje2-TridecankjeMethyl n-undecyl ketoneTRIDECANONEMFCD00008968

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
5.2
극성 표면적
17.1 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
10
무거운 원자 수
14

실험 및 물리화학적 성질

Density · 2건

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

0.817-0.823

Solubility · 3건

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 · 3건

505 °F at 760 mmHg (NTP, 1992)

134.00 °C. @ 10.00 mm Hg

162 °C (15 mmHg)

Melting Point · 2건

86.1 °F (NTP, 1992)

29 °C

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

물리화학적 성질

녹는점
24 · 24-27 °C (lit.)
끓는 점
134 °C/10 · 134 °C/10 mmHg (lit.) 263 °C (lit.)
밀도
0.822 g/mL · 0.822 g/mL at 25 °C (lit.)
굴절률
20 · n20/D 1.435(lit.)
FEMA
3388 · 3388 | 2-TRIDECANONE
인화점
230 °F · >230 °F

화학적 성질

2-Tridecanone has a warm, oily, herbaceous odor reminiscent of nut.

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 3건

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 · 1건

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.

안전 및 보호

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

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 · 1건

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) · 1건

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)

독성 정보

Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity Summary · 1건

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 · 1건

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.

규제 정보

Regulatory Information · 3건

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

안전 데이터

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

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

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

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
응용 분야 · 3건

출처Reported 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.

용도2-Tridecanone was used to study the impact of soil amendments in onion bulbs.

일반 설명White crystalline solid.

제조 방법

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

추가 설명

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

관련 반응

18건

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