基本情報
- CAS
1226911-69-8- 標準SMILES
C/C(=C\c1ccc(C)cc1)CCC=O- InChIKey
LBKHGAIELUNYML-ZRDIBKRKSA-N- 分子式
- C13H16O
- 平均分子量
- 188.26 g/mol
- 単同位体質量
- 188.12011513
名称と識別子
- 優先名称
- 4-Pentenal, 4-methyl-5-(4-methylphenyl)-, (4E)-
- IUPAC
- (E)-4-methyl-5-(4-methylphenyl)pent-4-enal
名称と別名
4-Pentenal, 4-methyl-5-(4-methylphenyl)-, (4E)-1226911-69-8DTXSID60889277(4E)-4-methyl-5-(4-methylphenyl)-4-pentenalRefChem:526244DTXCID501028541700-748-4(4E)-4-methyl-5-(4-methylphenyl)pent-4-enalSCHEMBL2243080
データベース識別子
- CAS
1226911-69-8- PubChem CID
- 71465644
- DTXSID
DTXSID60889277- EC Number
- 700-748-4
- Nikkaji
- J3.298.045G、J3.642.856B
物性
構造計算による物性
- XLogP
- 3.2
- 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
- 4
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 197
実験および物理化学的性質
FragrancesFragrance Ingredient (4-Pentenal, 4-methyl-5-(4-methylphenyl)-, (4E)-) -> IFRA transparency List
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P272, P273, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 15 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: 4-Pentenal, 4-methyl-5-(4-methylphenyl)-, (4E)-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 20-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21521
4-Pentenal, 4-methyl-5-(4-methylphenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
化学と産業
用途と製造
Use ClassificationFragrance Ingredients
General Manufacturing Information4-Pentenal, 4-methyl-5-(4-methylphenyl)-, (4E)-: ACTIVE
関連反応
2 件
化合物ノート
読み込み中…