Cycloheptanone (HCID 10400)

概要

structure

名称と識別子

優先名称: Cycloheptanone
IUPAC: cycloheptanone
現地名: シクロヘプタノン
英語名: Cycloheptanone
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

シクロヘプタノンシクロヘプタン-1-オンスベロンケトシクロヘプタンケトヘプタメチレンシクロヘプタノン, 99%OXOHEPTAMETHYLENECYCLOHEPTANONE 502-42-1SUBEROLoheptanoneSUBERYL ALCOHOL

cycloheptan-1-oneCHEMBL18607cycloheptanonMFCD00004159HSDB 2819NSC 9471EINECS 207-937-6cyclo-heptanone

データベース識別子

CAS: 502-42-1
PubChem CID: 10400
DTXSID: DTXSID8060113
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 Å²
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)

物理化学的性質

融点: -21 °C · -21°C
沸点: 179 °C · 179 °C (lit.)
比重(密度): 0.951 g/mL · 0.951 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.477(lit.)
闪点: 160 °F · 160 °F
貯蔵温度: Flammables area
外見: 液体
色: 無色透明～黄色
比重: 0.951 · 0.951 (20℃)
水溶解度: 不溶性
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
CAS データベース: 502 · 502-42-1(CAS DataBase Reference)
NISTの化学物質情報: Cycloheptanone(502-42-1)
EPAの化学物質情報: Cycloheptanone (502-42-1)

化学的性質 · 3 件

化学的特性シクロヘプタノンは分子式C7H12Oで表される有機化合物でケトンの一種ですこの化学物質は7つの炭素原子が環状に結合しておりその一つに酸素を含むカルボニル基C=Oが結びついています

化学的特性clear colorless to yellow liquid

化学性质サイクロヘプチンは7つの炭素原子が環状に結合してできる飽和環状化合物です分子式はC7H14で表され炭素原子一つ一つが単結合で繋がっておりその形状が非常に特徴的ですこの種の構造を持つことでサイクロヘプチンは比較的高い熱安定性と化学安定性を持ちます

安全と法規制

GHS分類

GHS Classification · 5 件

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 · 3 件

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

Natural Pollution SourcesRECENTLY IDENTIFIED COMPONENT OF COFFEE AROMA. /FROM TABLE/

Human Toxicity Excerpts · 3 件

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/

安全データ

wgk: 3
tsca: TSCA listed
rtecs: GU3325000
ridadr: UN 1987 3/PG 3
hs_code: 29142990
risk_code: 10-36/37/38-41-22
消防法: 危-4-2-III
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 23-24/25-36-26-39
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 4 OralFlam. Liq. 3
ストレージクラス: 3 - Flammable liquids
有毒物質データの: 502-42-1(Hazardous Substances Data)

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

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 · 3 件

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

応用分野 · 3 件

解説[同義異語]シクロヘプタノン森北出版「化学辞典（第2版）

用途有機合成原料。トロポロン類の合成に用いる。

使用Cycloheptanone 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.

調製方法 · 1 件

純化方法Shake suberone with aqueous KMnO4 to remove material absorbing around 230-240nm, then dry it with Linde type 13X molecular sieves and fractionally distil it through a glass helix packed column. [Blicke et al. J Am Chem Soc 74 2924 1952, Dauben et al. Org Synth Coll Vol IV 221, 229 1963, Beilstein 7 H 13, 7 I 9, 7 II 14, 7 III 46, 7 IV 39.]