Cycloheptanone
基本情報
- CAS
17616-76-1- 標準SMILES
O=C1CCCCCC1- InChIKey
CGZZMOTZOONQIA-UHFFFAOYSA-N- 分子式
- C7H12O
- 平均分子量
- 112.17 g/mol
概要
structure
名称と識別子
- 優先名称
- Cycloheptanone
- IUPAC
- cycloheptanone
- 英語名
- Cycloheptanone-2,2,7,7-d4
- 分子式
- C7H12O
- 分子量
- 112.17
名称と別名
CYCLOHEPTANONE502-42-1KetocycloheptaneSuberoneSuberonKetoheptamethyleneNSC-9471DTXSID8060113QH80295937RefChem:129511DTXCID7040788207-937-6
名称をさらに表示
Cycloheptanone-2,2,7,7-d42,2,7,7-tetradeuteriocycloheptanone
cycloheptan-1-oneCHEMBL18607cycloheptanonMFCD00004159HSDB 2819NSC 9471EINECS 207-937-6cyclo-heptanone
データベース識別子
- CAS
17616-76-1- ChEMBL
CHEMBL18607- UNII
- QH80295937
- EC Number
- 207-937-6
- Nikkaji
- J6.199I
物性
構造計算による物性
- XLogP
- 1.4
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 76.4
実験および物理化学的性質
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
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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.
危険有害性情報
Regulatory Information
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%)
毒性情報
Adverse EffectsNeurotoxin - Acute solvent syndrome
化学と産業
薬理情報
Metabolism/Metabolites
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/
用途と製造
Uses
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
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