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2-트리데카논

2-Tridecanone

HCID 11622
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
593-08-8
표준 SMILES
CCCCCCCCCCCC(C)=O
InChIKey
CYIFVRUOHKNECG-UHFFFAOYSA-N
분자식
C13H26O
평균 분자량
198.34 g/mol
단동위원소 질량
198.19836545

개요

2-tridecanone is a white crystalline solid. (NTP, 1992)

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 ketoneTRIDECANONE2-Tridecanone (natural)

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
형식 전하
0
복잡도
129

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Organic Compounds
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2-Tridecanone) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2건

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

0.817-0.823

Flavoring AgentsEU Flavoring substances
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
27 °C · 27 °C
끓는 점
263 °C · 263 °C
밀도
0.822 g/mL · 0.822 g/mL at 25 °C (lit.)
굴절률
20 · n 20/D 1.435 (lit.)
FEMA
3388 · 3388 | 2-TRIDECANONE
인화점
107 °C · 107 °C - closed cup
저장 조건
Sealed in dry,Room Temperature
물리적 상태
powder to lump to clear liquid
색상
White or Colorless to Light orange to Yellow
냄새
10 % · 디프로필렌 글리콜 중 10.00%. 지방 밀랍 유제품 우유빛 코코넛 견과류 허브 흙맛
냄새 유형
밀랍같은
생물학적 소스
synthetic
JECFA Number
298 · 298
BRN
1757402 · 1757402
Henry's Law Constant
4.6 · 4.6×10-3 mol/(m3Pa) at 25℃, Gharagheizi et al. (2012)
안정성
안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
주요 응용
청소용품화장품음식 및 음료개인 위생 관리
화장품 원료 기능
향수
InChI
1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
InChIKey
CYIFVRUOHKNECG-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCC(C)=O
LogP
5.16 · 5.16
NIST
2 · 2-Tridecanone(593-08-8)
EPA
2 · 2-Tridecanone (593-08-8)

화학적 성질

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

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H400 (96.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute 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.

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.
Hazard Classes and CategoriesAquatic Acute 1 (96.3%)

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.

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.

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.

안전 데이터

wgk
2
tsca
TSCA listed
ridadr
UN 3077 9/PG 3
HS 번호
2914190090
risk_code
50
hazard_code
N
safety_code
23-24/25-61
포장분류
III
위험 등급
9
기존화학 물질
KE-34162
Hazard Classifications
Aquatic Acute 1Aquatic Chronic 1
스토리지 클래스
11 - Combustible Solids

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.

상·하류 제품 정보

상류 원료

라우르산이산화 토륨12-트리데센-2-원Stannane, tris(phenylmethyl)-12-트리코사논1-Iodononane데신(1-)1-(트리페닐포스포라닐리덴)-2-프로파논1-트리데켄메틸비닐케톤데실 알코올

하류 제품

4-메틸펜타데칸3-하이드록시테트라데카노익산Pentanoic acid, 1-methyldodecyl ester

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
반응 기록 만들기
HRID 124468 반응식
HRID 124468반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 146228 반응식
HRID 146228반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 308906 반응식
HRID 308906반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 373173 반응식
HRID 373173반응물로uspto-grants-1992_11
HRID 381721 반응식
HRID 381721반응물로uspto-grants-2001_10
HRID 444247 반응식
HRID 444247반응물로uspto-grants-1981_04
HRID 444249 반응식
HRID 444249반응물로uspto-grants-1981_04
HRID 671124 반응식
HRID 671124반응물로Training data from https://doi.org/10.1039/C8SC04228D (3/10)
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