基本情報
- CAS
850997-10-3- 標準SMILES
CC1(C)CC=C(CCC=O)CC1- InChIKey
IHMKWBJKOWYASH-UHFFFAOYSA-N- 分子式
- C11H18O
- 平均分子量
- 166.26 g/mol
- 単同位体質量
- 166.1357652
名称と識別子
- 優先名称
- 1-Cyclohexene-1-propanal, 4,4-dimethyl-
- IUPAC
- 3-(4,4-dimethylcyclohexen-1-yl)propanal
名称と別名
1-Cyclohexene-1-propanal, 4,4-dimethyl-850997-10-3DTXSID60889212RefChem:431634DTXCID4010284793-(4,4-Dimethylcyclohex-1-en-1-yl)propanalSCHEMBL23514383-(4,4-dimethyl-1-cyclohexen-1-yl)propanal
データベース識別子
- CAS
850997-10-3- PubChem CID
- 22336879
- DTXSID
DTXSID60889212- EC Number
- 700-339-0
- Nikkaji
- J3.363.161H
物性
構造計算による物性
- XLogP
- 2.4
- 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
- 12
- 形式電荷
- 0
- 複雑度
- 189
実験および物理化学的性質
FragrancesFragrance Ingredient (1-Cyclohexene-1-propanal, 4,4-dimethyl-) -> IFRA transparency List
安全と法規制
GHS分類
GHS Classification
Warning
H302+H332 (13.3%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 15 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
危険有害性情報
Regulatory Information
Chemical: 1-Cyclohexene-1-propanal, 4,4-dimethyl-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 15-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32359
1-Cyclohexene-1-propanal, 4,4-dimethyl-: 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 Categories
Acute Tox. 4 (100%)
Acute toxicity - category 4
化学と産業
用途と製造
Household ProductsInformation on 7 consumer products that contain 1-Cyclohexene-1-propanal, 4,4-dimethyl in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information1-Cyclohexene-1-propanal, 4,4-dimethyl-: ACTIVE
関連反応
2 件
化合物ノート
読み込み中…