기본 정보
- 표준 SMILES
Cc1cccc(CC(C)(C)CO)c1- InChIKey
FYMOBFDUZIDKMI-UHFFFAOYSA-N- 분자식
- C12H18O
- 평균 분자량
- 178.27 g/mol
- 단동위원소 질량
- 178.13576519
이름 및 식별자
- 우선 이름
- Majantol
- IUPAC
- 2,2-dimethyl-3-(3-methylphenyl)propan-1-ol
- 현지명
- 3- (2,2- 디메틸 -3- 히드 록시 프로필) 톨루엔
- 영어명
- 2,2-Dimethyl-3-(3-methylphenyl) propanol
- 분자식
- C12H18O
- 분자량
- 178.27
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
103694-68-4- PubChem CID
- 175948
- DTXSID
DTXSID0051520- UNII
- 7S411YY2VY
- EC Number
- 403-140-4、687-589-3
- Nikkaji
- J1.670.186F
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 151
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 24 ° · 24°
- 끓는 점
- 277 ℃ · 277℃
- 밀도
- 0.96 · 0.96
- 증기압
- 2.8 Pa · 2.8Pa at 20℃
- 인화점
- 112 ℃ · 112℃
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 15.13 · 15.13±0.10(Predicted)
- 냄새
- 100 %에서 · 100.00%에서. 꽃의 은방울꽃 녹색 열대의
- 냄새 유형
- 꽃향기
- 수용성
- 265.8 mg/L · 265.8mg/L at 25℃
- 화장품 원료 기능
- 향기향수
- 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
- 3 · Benzenepropanol, .beta.,.beta.,3-trimethyl- (103694-68-4)
화학적 성질
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.
안전 및 규제
GHS 분류
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]
유해성 정보
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
규제 정보
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
안전 데이터
- wgk
- WGK 1
- tsca
- TSCA listed
- risk_code
- 52/53
- safety_code
- 61
- 기존화학 물질
- 2011-3-5263
- Hazard Classifications
- Aquatic Chronic 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
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)]
응용 분야
용도3-(2,2-Dimethyl-3-hydroxypropyl)toluene is used for cosmetics via layer-by-layer assembled multilayer shells for encapsulation and release of fragrance.
공급사50 곳
관련 반응
연결된 노트
불러오는 중…