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2-메틸사이클로헥사논

2-Methylcyclohexanone

HCID 11419
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인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
583-60-8
표준 SMILES
CC1CCCCC1=O
InChIKey
LFSAPCRASZRSKS-UHFFFAOYSA-N
분자식
C7H12O
평균 분자량
112.17 g/mol
단동위원소 질량
112.088815

개요

O-methylcyclohexanone appears as a water-white to pale yellow liquid with an acetone-like odor. Less dense than water. Vapors heavier than air. Flash point near 135 °F. May be toxic by ingestion. Used as a solvent.

이름 및 식별자

우선 이름
2-Methylcyclohexanone
IUPAC
2-methylcyclohexan-1-one
현지명
2-메틸사이클로헥사논
영어명
2-Methylcyclohexanone
분자식
C7H12O
분자량
112.17

이름 및 동의어

2-METHYLCYCLOHEXANONE583-60-82-methylcyclohexan-1-oneo-Methylcyclohexanone2-Methyl-1-cyclohexanoneCyclohexanone, 2-methyl-2-Metilcicloesanonealpha-MethylcyclohexanoneMethylanonSexton B2-Methyl-cyclohexanonMETHYL ANONE
이름 더 보기
2-메틸사이클로헥사논o-메틸시클로헥사논O-메틸시클로헥산온2-메틸사이클로헥산온FEMA 3946sextonb[qr]2-Methylcyclohmethylanon[qr]1MethylcyclohexanonKetohexahydrotolueneo-Methylcycloexanone2-Methlcyclohexanone
NSC-52456E8224ZFJDTXSID6052245FEMA NO. 3946RefChem:88294DTXCID1030816209-513-6Tetrahydro-o-cresol

데이터베이스 식별자

CAS
583-60-8
PubChem CID
11419
DTXSID
DTXSID6052245
ChEMBL
CHEMBL1946183
ChEBI
CHEBI:195390
UNII
56E8224ZFJ
EC Number
209-513-6
Nikkaji
J3.301D

물성

구조 계산 물성

XLogP
1.5
극성 표면적
17.1 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
0
무거운 원자 수
8
형식 전하
0
복잡도
96.6

실험 및 물리화학적 성질

Chemical ClassesFlammable agents - 2nd degree
SolventsSolvents -> Ketones (<C12)
Odor · 3건

Acetone-like odor

Odor: characteristic: quality: peppermintlike

Weak, peppermint-like odor.

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 6건

0.93 (USCG, 1999) - Less dense than water; will float

0.925 at 20 °C/4 °C

0.924-0.926

0.93

0.92 @25 °C

0.93

Flavoring AgentsEU Flavoring substances
Color/Form · 3건

Water-white to pale yellow liquid

Colorless liquid

Colorless liquid.

Solubility · 5건

Insoluble (NIOSH, 2024)

Insol in water; sol in alcohol and ether

insoluble in water; soluble in ether

Miscible at room temperature (in ethanol)

Insoluble

Flash Point · 4건

118 °F (USCG, 1999)

안전 및 규제

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

GHS 분류

GHS Classification · 6건

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory Information · 5건

Chemical: Cyclohexanone, 2-methyl-

Regulation (EC) No 1334/2008 (amended)

REACH registered substance: 2-methylcyclohexanone (EC: 209-513-6)

Cyclohexanone, 2-methyl-: HSNO Approval: HSR001199 Approved with controls

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
DOT LabelFlammable Liquid
Fire HazardsSpecial Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon monoxide, may be formed when involved in fire. (USCG, 1999)
Fire PotentialMODERATE FIRE RISK.
Health HazardsMay cause irritation of the eyes, nose and throat. Prolonged or repeated contact may cause dermatitis. (USCG, 1999)
Hazards Summary · 1건

화학 및 산업

약리 정보

Metabolism/Metabolites · 1건

WHEN A KETONE /METHYLCYCLOHEXANONE/ CAN BE REDUCED TO YIELD 2 PRODUCTS (IE, CIS- & TRANS-ALCOHOL), THE THERMODYNAMICALLY MORE STABLE ALC (ONE HAVING 2 EQUATORIAL SUBSTITUENTS) WAS ALWAYS FOUND TO PREDOMINATE. ...IN VIVO, MORE STABLE ALC REPRESENTED ABOUT 70% OF 2 PRODUCTS.

Cellular LocationsCytoplasm

용도 및 제조

Uses · 4건

Used as a rust remover and a solvent to make lacquers, varnishes, and plastics; [ACGIH]

Painting (Solvents) [Category: Paint]

SOLVENT; LACQUERS

Rust remover

U.S. Production(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS
Methods of Manufacturing · 2건

OXIDATION (DEHYDROGENATION) OF 2-METHYLCYCLOHEXANOL

...BY HIGH-TEMPERATURE, CATALYTIC HYDROGENATION OF CRESOLS OR BY THE DEHYDROGENATION OF METHYLCYCLOHEXANOL.

Use Classification · 3건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationCyclohexanone, 2-methyl-: ACTIVE
응용 분야 · 3건

출처Reported found in cockroaches as attractant pheromone; not reported found in natural foods

용도2-Methylcyclohexanone can be used as solvent, lacquers.It has been suggested for use in soap perfumes, industrial fragrances, masking odors, etc. where its power and stability come to use. It may give "lift" to woody soap perfumes and add power to spicy-herbaceous fragrances, but its proper odor is not exactly beautiful.

관련 반응

50건
반응 기록 만들기
HRID 12031 반응식
HRID 12031반응물로uspto-grants-2010_06
HRID 12032 반응식
HRID 12032반응물로uspto-grants-2010_06
HRID 12034 반응식
HRID 12034반응물로uspto-grants-2010_06
HRID 12036 반응식
HRID 12036반응물로uspto-grants-2010_06
HRID 12038 반응식
HRID 12038반응물로uspto-grants-2010_06
HRID 62658 반응식
HRID 62658반응물로uspto-grants-2016_09
HRID 65616 반응식
HRID 65616반응물로uspto-grants-1978_12
HRID 153540 반응식
HRID 153540반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
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화합물 노트

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118 °F

118 °F

118 °F

Boiling Point · 6건

329 °F at 760 mmHg (USCG, 1999)

165.1 °C

162-163 °C

329 °F

165.1 °C @760 [mm Hg]

325 °F

DecompositionWhen heated to decomposition it emits acrid smoke and fumes.
Melting Point · 5건

-6.8 °F (USCG, 1999)

-14 °C

6.8 °F

-14 °C

7 °F

물리화학적 성질

녹는점
-14 °C · -14 °C
끓는 점
162 · 162-163 °C (lit.)
밀도
0.924 g/mL · 0.924 g/mL at 25 °C (lit.)
증기압
1 at · 1 at 20 °C (NIOSH, 1997)
FEMA
3946 · 3946 | 2-METHYLCYCLOHEXANONE
굴절률
20 · n20/D 1.448(lit.)
인화점
116 °F · 116 °F
저장 조건
2 · Sealed in dry,2-8°C
용해도
Soluble in alcohol, ether (Weast, 1986), and many other polar organic solvents including cyclohexanone.
물리적 상태
액체
색상
투명하고 무색에서 아주 약간 노란색을 띤다.
냄새
10 % · 디프로필렌 글리콜 중 10.00%. 민트 페퍼민트 쿨링
냄새 유형
민트 맛
생물학적 소스
synthetic
폭발한계
1.2 % · 1.2%(V)
수용성
물에 불용성. 메탄올과 디에틸 에테르에 용해됩니다.
JECFA Number
1102 · 1102
BRN
506751 · 506751
Dielectric constant
14 · 14.0(20℃)
InChI
1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
InChIKey
LFSAPCRASZRSKS-UHFFFAOYSA-N
SMILES
CC1CCCCC1=O
LogP
1.54 at · 1.54 at 25℃
NIST
2 · Cyclohexanone, 2-methyl-(583-60-8)
EPA
2 · 2-Methylcyclohexanone (583-60-8)

화학적 성질

2-Methylcyclohexanone has a weak, peppermint odor and burning sensation

TLV Basis is liver effects and CNS impairment. TLV-TWA is 20 ppm for Methylcyclohexanone (mixture of the 3 isomers), CAS number 1331-22-2. Causes liver toxicity in feeding study of rats. [ACGIH] A skin, eye, and respiratory tract irritant; [CAMEO]

DOT ID and Guide2297 128
Reactive GroupKetones
Reactivity AlertsHighly Flammable
OSHA Standards · 2건

Permissible Exposure Limit: Table Z-1 8-hr Time Weighted Avg: 100 ppm (460 mg/cu m). Skin designation.

Vacated 1989 OSHA PEL TWA 50 ppm (230 mg/cu m); STEL 75 ppm (345 mg/cu m), skin designation, is still enforced in some states.

Reactivity ProfileContact with strong oxidizers may cause fires and explosions (USCG, 1999).

안전 및 보호

Fire FightingExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
First Aid · 2건

Excerpt from NIOSH Pocket Guide for o-Methylcyclohexanone:

(General first aid procedures)

Cleanup MethodsAbsorb on paper. Evaporate on a glass or iron dish in hood. Burn the paper.
Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Disposal Methods · 2건

Incineration

Spray into the furnace. Incineration will become easier by mixing with a more flammable solvent.

Preventive Measures · 3건

SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

The worker should immediately wash the skin when it becomes contaminated.

Work clothing that becomes wet or significantly contaminated should be removed and replaced.

Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Respirator RecommendationsNIOSH
Threshold Limit Values (TLV) · 4건

20.0 [ppm]

8 hr Time Weighted Avg (TWA): 50 ppm; 15 min Short Term Exposure Limit (STEL): 75 ppm. Skin.

50 ppm [1970]

75 ppm [1970]

Permissible Exposure Limit (PEL) · 3건

100.0 [ppm]

100 ppm (460 mg/m³)

TWA 100 ppm (460 mg/m3) [skin] See Appendix G

Protective Action Criteria (PAC) · 3건

75 [ppm]

100 [ppm]

600 [ppm]

Recommended Exposure Limit (REL) · 3건

50 ppm (230 mg/m³)

75 ppm (345 mg/m³)

TWA 50 ppm (230 mg/m3) ST 75 ppm (345 mg/m3) [skin]

독성 정보

Target OrgansSkin, respiratory system, liver, kidneys, central nervous system
Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure Routesinhalation, skin absorption, ingestion, skin and/or eye contact
Signs and SymptomsIn Animals: irritation eyes, mucous membrane; narcosis; dermatitis
Human Toxicity Excerpts · 3건

IT HAS LOW TOXICITY FROM ABSORPTION THROUGH SKIN.

METHYLCYCLOHEXANONE IS NOT CONSIDERED A HAZARDOUS MATERIAL IN INDUSTRY; ITS CHIEF POTENTIAL IS /CNS DEPRESSION/ @ HIGH CONCN & IRRITATION @ LOWER LEVELS.

Nervous system disturbances - /CNS depression/

Non-Human Toxicity Excerpts · 1건

CONCN OF 450 PPM WERE IRRITATING TO EYES & RESP PASSAGES OF MICE. @ 2500 PPM RABBITS & CATS BECAME VERY SLEEPY, WITH DIFFICULT & IRREGULAR RESP, & UNCERTAIN & STAGGERING GAIT. ... SLIGHT CONJUNCTIVAL CONGESTION IN RABBITS REPEATEDLY EXPOSED @ 514 PPM /WAS FOUND/, BUT NO SYMPTOMS @ 182 PPM. EXPOSURE AT 2890 PPM FOR 4 HR WAS FATAL TO THREE OF SIX RATS.

Probable Routes of Human Exposure · 2건

Inhalation, ingestion, skin and eye contact.

...TLV OF 100 PPM SHOULD PROTECT AGAINST NARCOTIC EFFECTS, BUT...IN ORDER TO PREVENT EYE & RESP IRRITATION /ALSO/...TLV OF 50 PPM IS RECOMMENDED.

Toxicity DataLCLo (rat) = 2,800 ppm/4H
Non-Human Toxicity Values · 2건

LD50 Rabbit oral 1-1.25 g/kg

LD50 Rat oral 2.14 ml/kg

안전 데이터

OEB
A
OEL
TWA: 50 ppm (230 mg/m3), STEL: 75 ppm (345 mg/m3) [skin]
wgk
1
IDLA
600 ppm
tsca
TSCA listed
rtecs
GW1750000
ridadr
UN 2297 3/PG 3
독성
Acute oral LD50 for rats 2,140 mg/kg, rabbits 1 g/kg (quoted, RTECS, 1985).
HS 번호
29142200
risk_code
10-20-20/21/22
hazard_code
Xn
safety_code
25-36/37
포장분류
III
위험 등급
3
기존화학 물질
KE-23704
Hazard Classifications
Acute Tox. 4 InhalationFlam. Liq. 3
스토리지 클래스
3 - Flammable liquids
유해 물질 데이터
583-60-8(Hazardous Substances Data)

일반 설명A water-white to pale yellow liquid with an acetone-like odor. Less dense than water. Vapors heavier than air. Flash point near 135°F. May be toxic by ingestion. Used as a solvent.

제조 방법 · 2건

생산 방법2-Methylcyclohexanone is manufactured by the catalytic hydrogenation of o-cresol or by the dehydrogenation of o-methylcyclohexanol. Methylcyclohexanones are used in small amounts as general purpose solvents for cellulose-based finishes and coatings.

From cyclohexanone by treatment with a base and then with methyl iodide

상·하류 제품 정보

하류 제품

2,2-디메틸시클로헥사논메틸시클로헥산올메틸시클로헥산올(트란스-2-)3-메틸시클로헥산-1,2-디온1-메틸사이클로헥사놀Cyclohexanol, 2-methyl-1-(4-methylphenyl)-