基本情報
- 標準SMILES
CC(C=O)Cc1ccc2c(c1)OCO2- InChIKey
BOPPSUHPZARXTH-UHFFFAOYSA-N- 分子式
- C11H12O3
- 平均分子量
- 192.21 g/mol
- 単同位体質量
- 192.07864424
概要
a widely used fragrance ingredient; structure in first source
名称と識別子
- 優先名称
- 3-(3,4-Methylenedioxyphenyl)-2-methylpropanal
- IUPAC
- 3-(1,3-benzodioxol-5-yl)-2-methylpropanal
- 現地名
- α-メチル-1,3-ベンゾジオキソール-5-プロパナール
- 英語名
- 2-Methyl-3-(3,4-methylenedioxyphenyl)propanal
- 分子式
- C11H12O3
- 分子量
- 192.21
名称と別名
1205-17-0Helional2-Methyl-3-(3,4-Methylenedioxyphenyl)Propanal2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehydeTropionalHeliobouquetHelipropanal3-(3,4-methylenedioxyphenyl)-2-methylpropanalocean propanal1,3-Benzodioxole-5-propanal, .alpha.-methyl-DTXSID7043908UNII-L65EG8H6PA
名称をさらに表示
α-メチル-1,3-ベンゾジオキソール-5-プロパナール2-(1,3-ベンゾジオキソール-5-イルメチル)-1-プロパノンヘリオナールα-メチル-1,3-ベンゾジオキソール-5-プロピオンアルデヒド5-(2-ホルミルプロピル)-1,3-ベンゾジオキソール2-[(1,3-ベンゾジオキソール-5-イル)メチル]プロパナール2-メチル-3-(1,3-ベンゾジオキソール-5-イル)プロパナール3-(1,3-ベンゾジオキソール-5-イル)-2-メチルプロパナールトロピオナールヘリオフレッシュ(R)2-メチル-3-(3,4-メチレンジオキシフェニル)プロパナール2-メチル-3-(3,4-メチレンジオキシフェニル)プロピオンアルデヒドメチレンジオキシフェニルメチルプロパナールFloramelonHelioganα-methyl-1,3-benzodioxole-5-propionaldehydealpha-methyl-1,3-benzodioxole-5-propionaldehydeHelional[IFF]1,3-Benzodioxole-5-propanal, α-methyl-
1,3-Benzodioxole-5-propanal, alpha-methyl-EINECS 214-881-6alpha-Methyl-3,4-methylene-dioxyhydrocinnamic aldehydeNSC 22282NSC-222823-(3,4-Methylenedioxyphenyl)-2-methyl-propanolalpha-Methyl-1,3-benzodioxole-5-propanal.alpha.-Methyl-3,4-methylenedioxy-hydrocinnamic aldehyde
データベース識別子
- CAS
1205-17-0- PubChem CID
- 64805
- DTXSID
DTXSID7043908- ChEMBL
CHEMBL3183457- UNII
- L65EG8H6PA
- EC Number
- 214-881-6
- Nikkaji
- J217.049C
物性
構造計算による物性
- XLogP
- 2.2
- 極性表面積
- 35.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 205
実験および物理化学的性質
Fragrances
Fragrance substance (alpha-Methyl-1,3-benzodioxole-5-propionaldehyde (MMDHCA)) -> IFRA amendment 49
Fragrance Ingredient (alpha-Methyl-1,3-benzodioxole-5-propionaldehyde) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.158-1.169
Solubility
Insoluble
soluble (in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point134-135 °C
Refractive Index1.529-1.539
Physical Description
Liquid; CBI
Pale yellow to yellow clear oily liquid / Floral, fresh, melon, ozone, marine aroma
物理化学的性質
- 沸点
- 282 °C · 282 °C(lit.)
- 比重(密度)
- 1.162 g/mL · 1.162 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.092 Pa · 0.092Pa at 23℃
- 屈折率
- 20 · n20/D 1.5335(lit.)
- FEMA
- 4599 · 4599 | 3-(3,4-METHYLENEDIOXYPHENYL)-2-METHYLPROPANAL
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 溶解性
- soluble in Chloroform, Ethyl Acetate
- 外見
- clear liquid
- 色
- Light orange to Yellow to Green
- 臭い (Odor)
- 100 %で。水のような新鮮な緑のオゾンシクラメン干し草 · 100.00%で。水のような新鮮な緑のオゾンシクラメン干し草
- においのタイプ
- 花柄
- 水溶解度
- 934 mg/L · 934mg/L at 20℃
- JECFA Number
- 2212 · 2212
- 化粧品成分の機能
- スキンコンディショニング - その他香料香料
- InChIKey
- BOPPSUHPZARXTH-UHFFFAOYSA-N
- LogP
- 2.4 at · 2.4 at 25℃
- CAS データベース
- 1205 · 1205-17-0(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1,3-Benzodioxole-5-propanal, «alpha»-methyl-(1205-17-0)
- EPAの化学物質情報
- 1 · 1,3-Benzodioxole-5-propanal, .alpha.-methyl- (1205-17-0)
化学的性質
化学的特性2-Methyl-3-(3,4-methylenedioxyphenyl)propanal is a colorless to slightly yellow liquid, d204 1.159–1.167, n20D 1.531–1.536, with green, floral odor with top notes of ozone and newmown hay. It can be prepared either by condensation of heliotropin with propanal and subsequent partial hydrogenation of the intermediately formed unsaturated aldehyde or by Lewis catalyzed reaction of 1,2-methylenedioxybenzene with methacrolein diacetate followed by saponification of the corresponding enol acetate . The title compound can be used in perfumes for toiletries, for example, shaving creams and detergents.
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)
Warning
H317 (42.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: 1,3-Benzodioxole-5-propanal, .alpha.-methyl-
1,3-Benzodioxole-5-propanal, .alpha.-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Benzodioxole-5-propanal, .alpha.-methyl- 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: 09-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/20444
Helional: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Skin Sens. 1 (42.3%)
Skin sensitization - Category 1B
Skin Sens. 1B
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DF4922185
- hs_code
- 29124990
- risk_code
- 36/37/38
- 化審法
- (5)-3560 優先評価化学物質
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-36
化学と産業
用途と製造
U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards
alpha-Methyl-1,3-benzodioxole-5-propionaldehyde (MMDHCA)
1,3-Benzodioxole-5-propanal, α-methyl-; 3-(1,3-Benzodioxol-5-yl)-2-methylpropanal; 2-Methyl-3-(3,4-methylenedioxyphenyl)- propionaldehyde; 2-Methyl-3-(3,4-methylenedioxyphenyl)propanal; α-Methyl-3,4-(methylenedioxy)-hydrocinnamaldehyde; α-Methyl-1,3-benzodioxole-5-propanal; α-Methyl-1,3-benzodioxole-5-propionaldehyde; 3-(3,4-Methylenedioxyphenyl)-2-methylpropanal; α-Methyl-3,4-methylene-dioxyhydrocinnamic aldehyde; Heliofolal (commercial name); Heliogan (commercial name); Helional (commercial name); Tropional (commercial name)
IFRA_STD_059.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 81 consumer products that contain Methylenedioxyphenyl Methylpropanal in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
1,3-Benzodioxole-5-propanal, .alpha.-methyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.12 [Products applied to the lips]
0.25 [Products applied to the axillae]
0.039 [Products applied to the face/body using fingertips]
2.6 [Products related to fine fragrances]
0.39 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.077 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
応用分野
用途香料 (NITE CHRIP)
使用2-Methyl-3-(3,4-methylenedioxyphenyl)-propanal is an aromatic aldehyde that was used in the investigation of human olfactory receptor 17-40 as an active part of a nanobiosensor.
上流・下流製品情報
上流原料
下流製品
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