시클로헵타논

Cycloheptanone

HCID 10400CAS 502-42-1
부분 구조 검색유사 구조 찾기

기본 정보

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 물성

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

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)

물리화학적 성질

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

화학적 성질

clear colorless to yellow liquid

안전 및 규제

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
Natural Pollution SourcesRECENTLY 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

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

공급사50 곳

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梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

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