基本情報
- CAS
40654-82-8- 標準SMILES
CC(C=O)CCc1ccccc1- InChIKey
RLFLIPVJQTWXKR-UHFFFAOYSA-N- 分子式
- C11H14O
- 平均分子量
- 162.23 g/mol
- 単同位体質量
- 162.10446507
名称と識別子
- 優先名称
- 2-Methyl-4-phenylbutyraldehyde
- IUPAC
- 2-methyl-4-phenylbutanal
- 現地名
- α-メチルベンゼンブタナール
- 英語名
- 2-methyl-4-phenylbutyraldehyde
- 分子式
- C11H14O
- 分子量
- 162.22826
名称と別名
2-Methyl-4-phenylbutanal2-Methyl-4-phenylbutyraldehydealpha-MethylbenzenebutanalBenzenebutanal, alpha-methyl-4-Phenyl-2-methylbutanalFEMA No. 2737Butyraldehyde, 2-methyl-4-phenyl-Benzenebutanal, .alpha.-methyl-EINECS 255-022-5UNII-1E564V2EQV1E564V2EQVDTXSID80866005
名称をさらに表示
2-メチル-4-フェニルブタナールα-メチルベンゼンブタナールα-MethylbenzenebutanalBenzenebutanal, α-methyl-
.ALPHA.-METHYLBENZENEBUTANAL2-METHYL-4-PHENYLBUTYRALDEHYDE [FHFI]RefChem:88151DTXCID60814347(+-)-2-METHYL-4-PHENYLBUTYRALDEHYDE2-METHYL-4-PHENYLBUTYRALDEHYDE, (+-)-255-022-540654-82-8
データベース識別子
- CAS
40654-82-8- PubChem CID
- 62911
- DTXSID
DTXSID80866005- UNII
- 1E564V2EQV
- EC Number
- 255-022-5
- Nikkaji
- J294.724B
物性
構造計算による物性
- XLogP
- 2.5
- 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
- 12
- 形式電荷
- 0
- 複雑度
- 125
実験および物理化学的性質
FragrancesFragrance Ingredient (2-Methyl-4-phenylbutyraldehyde) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.968-0975
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in oils; Insoluble in water
Soluble (in ethanol)
Boiling Point
253.00 °C. @ 760.00 mm Hg
253 °C
Refractive Index1.506-1.510
Physical DescriptionColourless oily liquid; Earthy musty but sweet floral aroma
物理化学的性質
- 沸点
- 105 · 105-107 °C(Press: 10 Torr)
- 比重(密度)
- 0.957 · 0.957±0.06 g/cm3(Predicted)
- FEMA
- 2737 · 2737 | 2-METHYL-4-PHENYLBUTYRALDEHYDE
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
This chemical does not meet GHS hazard criteria for 12.2% (11 of 90) of reports.
Warning
H317 (85.6%): 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)
Aggregated GHS information provided per 90 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzenebutanal, .alpha.-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenebutanal, .alpha.-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Sens. 1 (85.6%)
毒性情報
Toxicity Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 2-Methyl-4-phenylbutyraldehyde as described in this safety assessment. Data from read-across analog β-methyl-benzenepentanal (CAS # 55,066-49-4) show that 2-methyl-4-phenylbutyraldehyde is not expected to be genotoxic and provide a calculated Margin of Exposure (MOE) greater than 100 for the repeated dose toxicity endpoint. Data on read-across analog phenylacetaldehyde (CAS # 122-78-1) provide a calculated MOE greater than100 for the reproductive toxicity endpoint. Data show that there are no safety concerns for 2-methyl-4-phenylbutyraldehyde for skin sensitization under the current declared levels of use. The photoirritation/photoallergenicity endpoints were evaluated based on ultraviolet/visible (UV/Vis) spectra; 2-methyl-4-phenylbutyraldehyde is not expected to be photoirritating/photoallergenic. The local respiratory toxicity endpoint was evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material, and the exposure to 2-methyl-4-phenylbutyraldehyde is below the TTC (1.4 mg/day).
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationBenzenebutanal, .alpha.-methyl-: ACTIVE
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