基本情報
- 標準SMILES
CC1=CC(C)C(C=O)CC1- InChIKey
MZZRKEIUNOYYDF-UHFFFAOYSA-N- 分子式
- C9H14O
- 平均分子量
- 138.21 g/mol
- 単同位体質量
- 138.10446507
概要
See also: Vertocitral (annotation moved to).
名称と識別子
- 優先名称
- 2,4-Dimethyl-3-cyclohexene carboxaldehyde
- IUPAC
- 2,4-dimethylcyclohex-3-ene-1-carbaldehyde
- 現地名
- 2,4-ジメチル-3-シクロヘキセン-1-カルボアルデヒド
- 英語名
- 2,4-Dimethyl-3-cyclohexenecarboxaldehyde
- 分子式
- C9H14O
- 分子量
- 138.21
名称と別名
名称をさらに表示
データベース識別子
- CAS
68039-49-6、68737-61-1- PubChem CID
- 93375
- DTXSID
DTXSID5044574- ChEMBL
CHEMBL3185383- UNII
- 452GFV2AFS
- EC Number
- 268-264-1
- Nikkaji
- J24.534H
物性
構造計算による物性
- XLogP
- 1.4
- 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
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 158
実験および物理化学的性質
Fragrances
Fragrance Ingredient (2,4-Dimethyl-3-cyclohexen-1-carboxaldehyde) -> IFRA transparency List
Fragrance Ingredient (Dimethylcyclohex-3-ene-1-carbaldehyde (isomer mixture)) -> IFRA transparency List
物理化学的性質
- 融点
- 85 · 85-90 °C
- 沸点
- 196 °C · 196 °C(lit.)
- 比重(密度)
- 0.933 g/mL · 0.933 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.473(lit.)
- 闪点
- 151 °F · 151 °F
- 外見
- clear liquid
- 色
- Colorless to Almost colorless
- 臭い (Odor)
- 10 %。グリーン · ジプロピレングリコール中10.00%。グリーン アルデヒド リーフィー コルテックス タルト フローラル ピーリー
- においのタイプ
- 緑
- 化粧品成分の機能
- トニック香料香料
- LogP
- 2.67 · 2.67
- EPAの化学物質情報
- 3 · 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- (68039-49-6)
化学的性質
化学的特性2,4-DIMETHYL-3-CYCLOHEXENECARBOXALDEHYDE is prepared as a mixture of its cis- and trans-isomers by a Diels–Alder reaction of 2-methyl-1,3-pentadiene and acrolein. It is a liquid with a strongly green, slightly herbaceous, citrus note. It is used for perfuming cosmetic preparations as well as household products.
安全と法規制
GHS分類
GHS Classification
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 0.2% (4 of 2481) of reports.
Warning
H315 (99.8%): Causes skin irritation [Warning Skin corrosion/irritation]
危険有害性情報
Regulatory Information
Chemical: 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl-
Chemical: 3-Cyclohexene-1-carboxaldehyde, 2,4(or 3,5)-dimethyl-
3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- 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)
3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Dimethylcyclohex-3-ene-1-carbaldehyde: 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
Skin Irrit. 2 (99.8%)
Skin Sens. 1B
安全データ
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- NA 1993 / PGIII
- hs_code
- 2912.29.6090
- 化審法
- 新規公示化学物質(2011年4月1日以降届出)
化学と産業
用途と製造
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Cosmetics -> Tonic
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl-: ACTIVE
3-Cyclohexene-1-carboxaldehyde, 2,4(or 3,5)-dimethyl-: ACTIVE
応用分野
使用2,4-Dimethyl-3-cyclohexenecarboxaldehyde is used in method for improving performance of fragrance or its mixture.
上流・下流製品情報
上流原料
サプライヤー50 社
関連反応
関連ノート
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