基本情報
- CAS
103694-68-4- 標準SMILES
Cc1cccc(CC(C)(C)CO)c1- InChIKey
FYMOBFDUZIDKMI-UHFFFAOYSA-N- 分子式
- C12H18O
- 平均分子量
- 178.27 g/mol
- 単同位体質量
- 178.13576519
名称と識別子
- 優先名称
- Majantol
- IUPAC
- 2,2-dimethyl-3-(3-methylphenyl)propan-1-ol
- 現地名
- 2,2-ジメチル-3-(3-トリル)プロパン-1-オール
- 英語名
- 2,2-Dimethyl-3-(3-methylphenyl) propanol
- 分子式
- C12H18O
- 分子量
- 178.27
名称と別名
名称をさらに表示
データベース識別子
- CAS
103694-68-4- PubChem CID
- 175948
- DTXSID
DTXSID0051520- UNII
- 7S411YY2VY
- EC Number
- 403-140-4、687-589-3
- Nikkaji
- J1.670.186F
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 3
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 151
実験および物理化学的性質
物理化学的性質
- 融点
- 24 ° · 24°
- 沸点
- 277 ℃ · 277℃
- 比重(密度)
- 0.96 · 0.96
- 蒸気圧
- 2.8 Pa · 2.8Pa at 20℃
- 闪点
- 112 ℃ · 112℃
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- 15.13 · 15.13±0.10(Predicted)
- 臭い (Odor)
- 100 %で。花 · 100.00%で。花 スズラン 緑 トロピカル
- においのタイプ
- 花柄
- 水溶解度
- 265.8 mg/L · 265.8mg/L at 25℃
- 化粧品成分の機能
- 香料香料
- InChI
- 1S/C12H18O/c1-10-5-4-6-11(7-10)8-12(2,3)9-13/h4-7,13H,8-9H2,1-3H3
- InChIKey
- FYMOBFDUZIDKMI-UHFFFAOYSA-N
- SMILES
- CC1=CC=CC(CC(C)(C)CO)=C1
- LogP
- 3.07 at · 3.07 at 20℃
- EPAの化学物質情報
- 3 · Benzenepropanol, .beta.,.beta.,3-trimethyl- (103694-68-4)
化学的性質
化学的特性2,2-DIMETHYL-3-(3-METHYLPHENYL) PROPANOL is not reported as being found in nature. It is a viscous liquid or crystalline mass, mp 22 °C, bp0.013 kPa 74–76 °C, d25 4 0.960, n20 D 1.515–1.518, with a fresh floral odor, reminiscent of lily of the valley and linden blossoms. It is prepared by reaction of 3-methylbenzyl chloride with 2-methylpropanal in the presence of tetrabutylammonium iodide and reduction of the resulting aldehyde with NaBH4. It can be used in perfume compositions for toiletries, soaps, and detergents.
安全と法規制
GHS分類
GHS Classification
H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1551 reports by companies from 2 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.
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
危険有害性情報
Regulatory Information
Chemical: Benzenepropanol, .beta.,.beta.,3-trimethyl-
Hazard Traits - Fragrance Allergen;Authoritative List - Annex III of the EU Cosmetics Regulation No. 1223/2009 - Fragrance Allergens;Report - if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million)
Benzenepropanol, .beta.,.beta.,3-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenepropanol, .beta.,.beta.,3-trimethyl- 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)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 04-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/28296;Status: Active Update: 07-04-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/9950
Benzenepropanol, .beta.,.beta.,3-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Aquatic Chronic 3 (100%)
Aquatic Chronic 3 (100%)
Hazardous to the aquatic environment (chronic) - category 3
Aquatic Chronic 3
法規制情報
Regulatory Information
Chemical: Benzenepropanol, .beta.,.beta.,3-trimethyl-
Hazard Traits - Fragrance Allergen;Authoritative List - Annex III of the EU Cosmetics Regulation No. 1223/2009 - Fragrance Allergens;Report - if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million)
Benzenepropanol, .beta.,.beta.,3-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenepropanol, .beta.,.beta.,3-trimethyl- 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)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 04-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/28296;Status: Active Update: 07-04-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/9950
Benzenepropanol, .beta.,.beta.,3-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- WGK 1
- tsca
- TSCA listed
- risk_code
- 52/53
- safety_code
- 61
- Hazard Classifications
- Aquatic Chronic 3
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
IFRA Fragrance Standards
2,2-Dimethyl-3-(3-tolyl)propan-1-ol
Benzenepropanol,.Ã.,. Ã.,3-trimethyl; 2,2-Dimethyl-3-(3-methylphenyl)propanol; Benzene propanol; Majantol (commercial name); Linlan alcohol (commercial name); Muguetol B (commercial name)
IFRA_STD_032.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_Specification: This material should be used only if it meets the criteria stated in the Standard
Household Products
Cosmetics product ingredient: 3-(2,2-Dimethyl-3-hydroxypropyl)toluene (Trimethylbenzenepropanol);Trimethylbenzenepropanol is a fragrance allergen. Fragrance allergens are hazardous only to individuals who suffer from fragrance allergies. The Cosmetic Fragrance and Flavor Ingredient Right to Know Act of 2020 requires fragrance allergens included in Annex III of the EU Cosmetics Regulation No. 1223/2009 be reported to the California Department of Public Health. Fragrance allergens are only required to be reported if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million).;For more information, you can visit the fragrance allergens webpage on the California Safe Cosmetics Program website:;https://www.cdph.ca.gov/Programs/CCDPHP/DEODC/OHB/CSCP/Pages/FragranceAllergens.aspx;Product count: 667
Information on 7 consumer products that contain 3-(2,2-dimethyl-3-hydroxypropyl)toluene; (alt.): 2,2-dimethyl-3-(3-methylphenyl)propanol in the following categories is provided:;• Commercial / Institutional;• Inside the Home
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Benzenepropanol, .beta.,.beta.,3-trimethyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.034 [Products applied to the lips]
0.2 [Products applied to the axillae]
0.025 [Products applied to the face/body using fingertips]
1.7 [Products related to fine fragrances]
0.43 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.061 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
応用分野
使用3-(2,2-Dimethyl-3-hydroxypropyl)toluene is used for cosmetics via layer-by-layer assembled multilayer shells for encapsulation and release of fragrance.
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