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시클로헵타논

Cycloheptanone

HCID 10400
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인쇄 미리보기

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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
502-42-1
표준 SMILES
O=C1CCCCCC1
InChIKey
CGZZMOTZOONQIA-UHFFFAOYSA-N
분자식
C7H12O
평균 분자량
112.17 g/mol
단동위원소 질량
112.088815

개요

structure

이름 및 식별자

우선 이름
Cycloheptanone
IUPAC
cycloheptanone
현지명
시클로헵타논
영어명
Cycloheptanone
분자식
C7H12O
분자량
112.17

이름 및 동의어

CYCLOHEPTANONE502-42-1KetocycloheptaneSuberoneSuberonKetoheptamethyleneNSC-9471DTXSID8060113QH80295937RefChem:129511DTXCID7040788207-937-6
이름 더 보기
사이클로헵탄온시클로헵타논사이클로헵타논OXOHEPTAMETHYLENECYCLOHEPTANONE 502-42-1SUBEROLoheptanoneSUBERYL ALCOHOL
cycloheptan-1-oneCHEMBL18607cycloheptanonMFCD00004159HSDB 2819NSC 9471EINECS 207-937-6cyclo-heptanone

데이터베이스 식별자

CAS
502-42-1
PubChem CID
10400
DTXSID
DTXSID8060113
ChEMBL
CHEMBL18607
UNII
QH80295937
EC Number
207-937-6
Nikkaji
J6.199I

물성

구조 계산 물성보충 중

XLogP
1.4
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
76.4

실험 및 물리화학적 성질

SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesSchoenflies notation
Density0.9508 @ 20 °C/4 °C
SolubilityINSOL IN WATER; SOL IN ETHER, VERY SOL IN ALCOHOL
Boiling Point178.5-179.5 @ 760 MM HG
Refractive IndexINDEX OF REFRACTION: 1.4608 @ 20 °C; MAX ABSORPTION (ALCOHOL): 285 NM (LOG E= 1.30)
Physical DescriptionColorless liquid with a peppermint odor; [Hawley]
Stability/Shelf LifeVOLATILE.
Other Experimental PropertiesDIPOLE MOMENT: 2.98

물리화학적 성질

녹는점
-21 °C · -21°C
끓는 점
179 °C · 179 °C (lit.)

안전 및 규제

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

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.

Danger

H226 (98%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P354+P338, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Cycloheptanone

Status: Active Update: 28-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23573

Cycloheptanone: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Fire PotentialKETONES ARE GENERALLY QUITE STABLE CHEMICALLY BUT ALL OF THEM ARE FLAMMABLE TO SOME DEGREE. IT IS IMPORTANT...THAT DUE CONSIDERATION BE GIVEN TO THIS PROPERTY IN THEIR INDUSTRIAL HANDLING. /KETONES/
Hazards SummaryEffects in high-dose animal studies include excitement, cardiac arrhythmias, and coma; [RTECS] An irritant; [MSDSonline]
Hazard Classes and CategoriesFlam. Liq. 3 (98%)

독성 정보

Adverse EffectsNeurotoxin - Acute solvent syndrome

화학 및 산업

약리 정보

Metabolism/Metabolites · 1건

NOVEL MINOR (1-2%) METABOLITES...HAVE BEEN DETECTED IN RAT & RABBIT URINE. 2-HYDROXYCYCLOALKYLMERCAPTURIC ACIDS...WHICH WERE PRESENT AS...SULFATES ('DOUBLE CONJUGATES') ARE PRESUMABLY FORMED BY WAY OF DEHYDRATION OF THE CYCLOALKANOLS (MAJOR METABOLITE) TO CYCLOALKENES WITH SUBSEQUENT EPOXIDATION & MERCAPTURATION.

Absorption, Distribution and ExcretionTHEY DO NOT TEND TO ACCUMULATE IN BODY TISSUES... /ALICYCLIC HYDROCARBONS/

용도 및 제조

Uses · 3건

Used for research and as an intermediate; [Hawley] Used as a food additive; [HSDB]

AS FOOD ADDITIVE

/USED TO SYNTHESIZE/ (14)C-LABELLED FORMS OF THE SPASMOLYTIC AGENT 1-BENZYL-1-(3'-DIMETHYLAMINOPROPOXY)CYCLOHEPTANE FUMARATE...

Methods of ManufacturingPREPARED FROM CYCLOHEXANOL WITH 1-(AMINOMETHYL)CYCLOHEXANOL AS INTERMEDIATE: BLICKE ET AL, J AM CHEM SOC 74, 2924 (1952). OTHER METHODS: ORG SYN COLL VOL IV, 221-228 (1963).
General Manufacturing InformationCycloheptanone: ACTIVE

응용 분야

용도Cycloheptanone is used as a precursor for the synthesis of pharmaceuticals. A spasmolytic agent and vasodilator is produced from this chemical. They are also used in certain stereospecific enzymatic reactions.

상·하류 제품 정보

상류 원료

나이트로메테인사이클로헥사논

관련 반응

166건
반응 기록 만들기
HRID 903 반응식
HRID 903반응물로uspto-grants-1998_03
HRID 27800 반응식
HRID 27800반응물로uspto-grants-1980_09
HRID 35909 반응식
HRID 35909반응물로uspto-grants-1995_05
HRID 35917 반응식
HRID 35917반응물로uspto-grants-1995_05
HRID 70725 반응식
HRID 70725반응물로uspto-grants-2014_09
HRID 91375 반응식
HRID 91375반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 105790 반응식
HRID 105790반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 127012 반응식
HRID 127012반응물로uspto-grants-1981_03
1 / 21 페이지

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
밀도
0.951 g/mL · 0.951 g/mL at 25 °C (lit.)
굴절률
20 · n20/D 1.477(lit.)
인화점
160 °F · 160 °F
저장 조건
Flammables area
물리적 상태
액체
색상
무색~황색으로 투명함
Specific Gravity
0.951 · 0.951 (20℃)
수용성
불용성
Merck
14 · 14,2722
BRN
969823 · 969823
Henry's Law Constant
7 · 7.0×10-1 mol/(m3Pa) at 25℃, Hilal et al. (2008)
InChI
1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2
InChIKey
CGZZMOTZOONQIA-UHFFFAOYSA-N
SMILES
O=C1CCCCCC1
NIST
Cycloheptanone(502-42-1)
EPA
Cycloheptanone (502-42-1)

화학적 성질

clear colorless to yellow liquid

Natural Pollution Sources
RECENTLY IDENTIFIED COMPONENT OF COFFEE AROMA. /FROM TABLE/
Human Toxicity Excerpts · 3건

LIQUID ALICYCLIC HYDROCARBONS WILL DEHYDRATE & DELIPIDIZE SKIN ON REPEATED OR PROLONGED CONTACT & CAUSE DERMATITIS. DIRECT CONTACT...WITH LUNG TISSUE (ASPIRATION) WILL CAUSE PULMONARY EDEMA, PNEUMONITIS & HEMORRHAGE. VAPORS IN SUFFICIENT CONCN WILL CAUSE IRRITATION OF MUCOUS MEMBRANES. /ALICYCLIC HYDROCARBONS/

TOXICOLOGICALLY, THE ALICYCLIC HYDROCARBONS RESEMBLE THEIR OPEN CHAIN RELATIVES, THE ALIPHATIC HYDROCARBONS. IN GENERAL, THEY ARE ANESTHETICS & CNS DEPRESSANTS WITH A RELATIVELY LOW ORDER OF ACUTE TOXICITY. ...CUMULATIVE TOXICITY FROM REPEATED EXPOSURE TO LOW ATMOSPHERIC CONCN IS IMPROBABLE. /ALICYCLIC HYDROCARBONS/

KETONES, USED WIDELY AS SOLVENTS, HAVE NO CURRENT RECOGNIZED GENERAL TOXICOLOGICAL PROPERTIES...CYCLOHEXANONE & ITS ANALOGUES ARE NOT OF TOXIC IMPORTANCE, ALTHOUGH THEY MAY CAUSE TRANSIENT IRRITATION. /KETONES/

Artificial Pollution SourcesISOLATED FROM PROCESSED PORK LIVER WHEN PRESSURE COOKED @ 157 °C. /FROM TABLE/
Probable Routes of Human ExposureINDUSTRIAL EXPOSURE TO COMMON KETONES IS MOST LIKELY TO BE THROUGH INHALATION OF VAPORS OR THROUGH CONTACT WITH LIQUIDS. SWALLOWING IS NOT LIKELY UNLESS THEY ARE STORED IN IMPROPERLY LABELED CONTAINERS. /KETONES/

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
GU3325000
ridadr
UN 1987 3/PG 3
HS 번호
29142990
risk_code
10-36/37/38-41-22
hazard_code
Xi,Xn
safety_code
23-24/25-36-26-39
포장분류
III
위험 등급
3
기존화학 물질
KE-09152
위험 참고 사항
Irritant
Hazard Classifications
Acute Tox. 4 OralFlam. Liq. 3
스토리지 클래스
3 - Flammable liquids
유해 물질 데이터
502-42-1(Hazardous Substances Data)

하류 제품

2-아자시클록타논시클로헵타논옥심시클로헵탄올피메리산2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indole시클로헵탄1-에틸닐-1-사이클로헵타놀Spiro[3.6]decan-1-oneNSC22850