基本情報
- CAS
53319-73-6- 標準SMILES
CC1CCCC2C(=O)OC(=O)C12- InChIKey
QXBYUPMEYVDXIQ-UHFFFAOYSA-N- 分子式
- C9H12O3
- 平均分子量
- 168.19 g/mol
- 単同位体質量
- 168.07864424
名称と識別子
- 優先名称
- Hexahydro-3-methylphthalic anhydride
- IUPAC
- 4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
名称と別名
Hexahydro-3-methylphthalic anhydrideRefChem:7861444-Methylhexahydroisobenzofuran-1,3-dione4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione53319-73-64-methyl-octahydro-2-benzofuran-1,3-dioneSCHEMBL266400orb3145266DTXSID7029378NSC225257TYD-04612NSC-225257
名称をさらに表示
4-methylhexahydro-2-benzofuran-1,3-dioneHexahydro-4-methyl-1,3-isobenzofurandioneDB-304815NS00020667G766243-Methyl-1,2-cyclohexanedicarboxylic acid anhydride
データベース識別子
- CAS
53319-73-6、57110-29-9- PubChem CID
- 92666
- DTXSID
DTXSID7029378- EC Number
- 260-566-1
- Nikkaji
- J147.414F
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 43.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 0
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 234
安全と法規制
GHS分類
GHS Classification
Danger
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]；H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
P233, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Danger
危険有害性情報
Regulatory Information
Hazard Traits - Respiratory Toxicity；Authoritative List - EC Annex VI Resp. Sens. - Cat. 1；Report - if used as a fragrance or flavor ingredient
Substance: Hexahydro-3-methylphthalic anhydride；EC: 260-566-1；Date of inclusion: >19-Dec-2012；Reason for inclusion: Respiratory sensitising properties (Article 57(f) - human health)
Hazard Classes and Categories
Skin Sens. 1 (100%)；Eye Dam. 1 (100%)；Resp. Sens. 1 (100%)
Eye damage - category 1；Respiratory sensitisation - category 1；Skin sensitisation - category 1
Eye Dam. 1；Resp. Sens. 1；Skin Sens. 1
法規制情報
Regulatory Information
Hazard Traits - Respiratory Toxicity；Authoritative List - EC Annex VI Resp. Sens. - Cat. 1；Report - if used as a fragrance or flavor ingredient
Substance: Hexahydro-3-methylphthalic anhydride；EC: 260-566-1；Date of inclusion: >19-Dec-2012；Reason for inclusion: Respiratory sensitising properties (Article 57(f) - human health)
関連反応
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化合物ノート
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