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alpha-METHYLCINNAMALDEHYDE

HCID 5372813
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基本情報名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
101-39-3
標準SMILES
C/C(C=O)=C\c1ccccc1
InChIKey
VLUMOWNVWOXZAU-VQHVLOKHSA-N
分子式
C10H10O
平均分子量
146.19 g/mol
単同位体質量
146.07316494

名称と識別子

優先名称
alpha-METHYLCINNAMALDEHYDE
IUPAC
(E)-2-methyl-3-phenylprop-2-enal
英語名
alpha-Methylcinnamylaldehyde
分子式
C10H10O
分子量
146.19

名称と別名

15174-47-7ALPHA-METHYLCINNAMALDEHYDE101-39-32-Methyl-3-phenylacrylaldehyde2-methyl-3-phenylprop-2-enal2-Methyl-3-phenylacrolein(E)-2-Methyl-3-phenylacroleinalpha-Methyl-trans-cinnamaldehyde(E)-2-methyl-3-phenylprop-2-enal2-Methyl-3-phenyl-2-propenal2-Propenal, 2-methyl-3-phenyl-(E)-Alpha-Methylcinnamaldehyde
名称をさらに表示
α-Methylcinnamylaldehydealpha-MethylcinnamylaldehydeEpalrestat Aldehyde ImpurityΑ-Methyl-Trans-Cinnamaldehyde2-Methyl-3-phenyl-trans-prop-2-enal2-Propenal, 2-methyl-3-phenyl-, (2E)-α-Methyl-trans-cinnamaldehyde4-oxo-2-mercapto-thiazole-3-acetic acid (intermediate of epalrestat)
(E)-2-Methyl-3-phenylpropenalalpha-MethylcinnimalCinnamaldehyde, alpha-methylFEMA No. 2697(2E)-2-Methyl-3-phenyl-2-propenalCinnamaldehyde, .alpha.-methyl-2-Methyl-3-phenyl-2-propen-1-al.alpha.-Methylcinnamaldehyde

データベース識別子

CAS
101-39-3、15174-47-7
PubChem CID
5372813
DTXSID
DTXSID401018359
UNII
1C647N9853
EC Number
202-938-8、701-219-0
Nikkaji
J161.351K、J33.986E

物性

構造計算による物性補完中

XLogP
2.2
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
2
重原子数
11
形式電荷
0
複雑度
152

実験および物理化学的性質

Density · 2 件

1.0407 at 63 °F (NTP, 1992) - Denser than water; will sink

1.034-1.040

Solubility · 3 件

less than 1 mg/mL at 70 °F (NTP, 1992)

insoluble in water; soluble in oils

miscible (in ethanol)

Flash Point175 °F (NTP, 1992)
Boiling Point · 2 件

302 °F at 100 mmHg (NTP, 1992)

148 °C (27 mm Hg)

Refractive Index1.598-1.607
Physical Description · 3 件

Alpha-methylcinnamaldehyde is a clear yellow liquid. (NTP, 1992)

Liquid; CBI

Yellow liquid, cinnamon-like odour

Kovats Retention Index · 2 件

1309;1309;1303.1;1330

1992;1992

物理化学的性質

沸点
130 °C · 130 °C(Press: 5 Torr)
比重(密度)
1.042 g/cm3 · 1.042 g/cm3
蒸気圧
3.33 · 3.33-3.333Pa at 25℃
溶解性
Chloroform, Methanol (Slightly)
外見
Liquid
臭い (Odor)
100 %で。シナモンスパイシーカシア · 100.00%で。シナモンスパイシーカシア
においのタイプ
辛い
安定性
Air Sensitive
LogP
2.471 at · 2.471 at 25℃ and pH7-8

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 · 6 件

Warning

H317 (99.7%): 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 1826 reports by companies from 10 notifications to the ECHA C&L Inventory.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 5 件

Chemical: 2-Propenal, 2-methyl-3-phenyl-

Regulation (EC) No 1831/2003 (amended)

2-Propenal, 2-methyl-3-phenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Propenal, 2-methyl-3-phenyl- 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)

Status: Active Update: 18-06-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23851

2-Propenal, 2-methyl-3-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Cinnamic aldehydes: Environment tier II assessment
DOT LabelCombustible Liquid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: This compound causes irritation on contact.;ACUTE/CHRONIC HAZARDS: This compound may cause irritation on contact. When heated to decomposition it emits toxic fumes. (NTP, 1992)
Reactive GroupAldehydes;Hydrocarbons, Aromatic;Hydrocarbons, Aliphatic Unsaturated
Reactivity ProfileALPHA-METHYLCINNAMALDEHYDE is incompatible with strong oxidizing agents and strong bases. (NTP, 1992)
Air and Water ReactionsInsoluble in water.
Hazard Classes and Categories · 2 件

Skin Sens. 1A (99.7%)

Skin Sens. 1 (100%);Aquatic Acute 1 (84.6%);Aquatic Chronic 2 (84.6%)

安全と保護具

Fire FightingFires involving this material should be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this chemical under refrigerated temperatures, and keep it away from oxidizing materials. STORE AWAY FROM SOURCES OF IGNITION. (NTP, 1992)

Isolation and Evacuation · 1 件

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area for at least 50 meters (150 feet) in all directions.;LARGE SPILL: Consider initial downwind evacuation for at least 300 meters (1000 feet).;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

法規制情報

Regulatory Information · 5 件

Chemical: 2-Propenal, 2-methyl-3-phenyl-

Regulation (EC) No 1831/2003 (amended)

2-Propenal, 2-methyl-3-phenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Propenal, 2-methyl-3-phenyl- 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)

Status: Active Update: 18-06-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23851

2-Propenal, 2-methyl-3-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

危険有害性情報
コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H317

化学と産業

用途と製造

U.S. Production2023: 7,000,000 - <8,500,000 lb;2022: 8,500,000 - <10,000,000 lb;2021: 8,500,000 - <10,000,000 lb;2020: 8,500,000 - <10,000,000 lb
Consumer UsesNot Known or Reasonably Ascertainable;Fragrance
Industry UsesFragrance;Flavoring and nutrient
IFRA Fragrance Standards · 6 件

alpha-Methyl cinnamic aldehyde

α-Methylcinnamaldehyde; α-Methylcinnamyl aldehyde; α-Methylcinnamic aldehyde; 2-Methyl-3-phenyl-2-propenal; 3-Phenyl-2-methylacrolein; 2-Propenyl, 2-methyl-3-phenyl-

IFRA_STD_060.pdf

49

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Restriction: This material should be used only in the limited quantity as stated in the Standard

Household ProductsInformation on 35 consumer products that contain Methylcinnamic Aldehyde in the following categories is provided:;• Auto Products;• Commercial / Institutional;• Inside the Home
Use Classification · 3 件

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2 件

Food, beverage, and tobacco product manufacturing;Miscellaneous Manufacturing;All Other Basic Organic Chemical Manufacturing;All Other Chemical Product and Preparation Manufacturing

2-Propenal, 2-methyl-3-phenyl-: ACTIVE

Restriction Limits in the Finished Product (%) · 6 件

0.27 [Products applied to the lips]

0.08 [Products applied to the axillae]

1.6 [Products applied to the face/body using fingertips]

1.5 [Products related to fine fragrances]

0.38 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

0.38 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

応用分野

使用alpha-Methyl-trans-cinnamaldehyde is a compound with antifungal activity for proteomics research use.

関連反応

10 件
反応記録を作成
HRID 601072 の反応式
HRID 601072反応物としてuspto-grants-2011_03
HRID 913213 の反応式
HRID 913213反応物としてuspto-grants-2011_09
HRID 970766 の反応式
HRID 970766反応物としてuspto-grants-2007_12
HRID 1099338 の反応式
HRID 1099338反応物としてuspto-grants-2012_03
HRID 1176102 の反応式
HRID 1176102反応物としてuspto-grants-2010_11
HRID 1967066 の反応式
HRID 1967066反応物としてuspto-grants-2013_04
HRID 2110824 の反応式
HRID 2110824反応物としてuspto-grants-2009_04
HRID 2110834 の反応式
HRID 2110834反応物としてuspto-grants-2009_04
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