3D Mol Similar

9-Oxabicyclo[6.1.0]non-4-ene

: IUPAC名称：(4Z)-9-oxabicyclo[6.1.0]non-4-ene; CAS登録番号: 637-90-1; 分子量：124.18

見積りを送ります

1. 名前と識別子

: 1.1 商品名; 9-Oxabicyclo[6.1.0]non-4-ene; 1.2 シノニム; 1,2-EPOXY-5-CYCLOOCTENE 1,2-Epoxy-5-Cyclooctene (9-Oxabicyclo6.1.0Non-4-Ene 1,5-Cyclooctadiene monoepoxide 1,5-Cyclooctadiene monoxide 211-308-1 5,6-Epoxy-1-cyclooctene 5,6-Epoxycycloctene 9-Oxabicyclo[6.1.0]non-4-ene NSC 61254; すべてを表示

1.3 CAS登録番号: 637-90-1

1.4 CID: 5356565

1.5 EINECS番号: 211-308-1

1.6 分子式: 9-Oxabicyclo[6.1.0]non-4-ene (isomer)

1.7 Inchi: InChI=1S/C8H12O/c1-2-4-6-8-7(9-8)5-3-1/h1-2,7-8H,3-6H2/b2-1-

1.8 InchiKey: YWFPXWMSGJXUFS-UPHRSURJSA-N

1.9 標準的な SMILES: C1CC2C(O2)CCC=C1

1.10 異性体 SMILES: C/1CC2C(O2)CC/C=C1

2. 性質

2.1 密度: 1.013 g/mL at 25 °C(lit.)

2.2 沸騰点: 195 °C(lit.)

2.3 屈折率: n20/D 1.495(lit.)

2.4 よび点: 158 °F

2.5 PSA: 12.53000

2.6 logP: 1.88400

3. セキュリティと処理

3.1 ハザードシンボル: Xi

3.2 リスクコード: R36/37/38

3.3 危険性の説明: H315-H319-H335

3.4 WGKドイツ: 3

4. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

すべてを表示

5. 合成路線

637-90-1Total: 2 合成路線

1552-12-1 16 しいれ業者

1018976-12-9

65651-41-4

637-90-1 14 しいれ業者

文献:
Bloodworth, A.J.; Khan, Jamil A.; Loveitt, M.E. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981 , p. 621 - 632
産出: null

1552-12-1 16 しいれ業者

1018976-12-9

65651-41-4

637-90-1 14 しいれ業者

産出: null

6. 計算化学データ

分子: 124.183g/mol
分子式: C₈H₁₂O
Compound Is Canonicalized: True
XLogP3-AA: 1.9
Exact Mass: 124.088815002
Monoisotopic Mass: 124.088815002
Complexity: 115
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 12.5
Heavy Atom Count: 9
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwIAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAEAAAAAAGgAAAAAACBSggAIAAAAABACAACBCAAAAAAAgAAAICAAAAAgAAAIAAQACAAAEgAAIAAOAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

7. 推奨ベンダー

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1,2-Epoxy-5-cyclooctene

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Time: 2024/06/17

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