基本情報
- CAS
107737-97-3- 標準SMILES
Cc1cccc(CC(C)(C)C=O)c1- InChIKey
OZGQYEVKWKGACN-UHFFFAOYSA-N- 分子式
- C12H16O
- 平均分子量
- 176.25 g/mol
- 単同位体質量
- 176.12011513
名称と識別子
- 優先名称
- Benzenepropanal, alpha,alpha,3-trimethyl-
- IUPAC
- 2,2-dimethyl-3-(3-methylphenyl)propanal
名称と別名
107737-97-3DTXSID101020614Benzenepropanal, .alpha.,.alpha.,3-trimethyl-RefChem:563563DTXCID101478376Benzenepropanal, alpha,alpha,3-trimethyl-600-851-32,2-dimethyl-3-(3-methylphenyl)propanal2,2-dimethyl-3-(3-methylphenyl)-propionaldehydeSCHEMBL1697989SCHEMBL29845719AKOS023879665
名称をさらに表示
NS00077780Benzenepropanal, I+/-,aI+/-,a3-atrimethyl-EN300-1218100F2147-6233
データベース識別子
- CAS
107737-97-3- PubChem CID
- 13797308
- DTXSID
DTXSID101020614- EC Number
- 600-851-3
物性
構造計算による物性
- XLogP
- 2.9
- 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
- 3
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 172
実験および物理化学的性質
Physical DescriptionLiquid
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 25 reports by companies from 1 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: Benzenepropanal, .alpha.,.alpha.,3-trimethyl-
Benzenepropanal, .alpha.,.alpha.,3-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenepropanal, .alpha.,.alpha.,3-trimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Other Safety InformationEvaluation - Phenyl propanaldehydes
Hazard Classes and CategoriesAcute Tox. 4 (100%)
化学と産業
用途と製造
U.S. Production2023: 50,000 - <250,000 lb
Consumer UsesOdor agents
Industry UsesOdor agents
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzenepropanal, .alpha.,.alpha.,3-trimethyl-: ACTIVE
関連反応
5 件
化合物ノート
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