Basic information
- CAS
103694-68-4- Standard SMILES
Cc1cccc(CC(C)(C)CO)c1- InChIKey
FYMOBFDUZIDKMI-UHFFFAOYSA-N- Molecular formula
- C12H18O
- Average molar mass
- 178.27 g/mol
- Monoisotopic mass
- 178.13576519
Names & identifiers
- Preferred name
- Majantol
- IUPAC
- 2,2-dimethyl-3-(3-methylphenyl)propan-1-ol
- English name
- 2,2-Dimethyl-3-(3-methylphenyl) propanol
- Molecular formula
- C12H18O
- Molecular weight
- 178.27
Names & synonyms
Show more names
Database identifiers
- CAS
103694-68-4- PubChem CID
- 175948
- DTXSID
DTXSID0051520- UNII
- 7S411YY2VY
- EC Number
- 403-140-4、687-589-3
- Nikkaji
- J1.670.186F
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 24 ° · 24°
- Boiling point
- 277 ℃ · 277℃
- Density
- 0.96 · 0.96
- vapor pressure
- 2.8 Pa · 2.8Pa at 20℃
- Flash point
- 112 ℃ · 112℃
- storage temp.
- 2 · 2-8°C
- pka
- 15.13 · 15.13±0.10(Predicted)
- Odor
- 100 % · at 100.00 %. floral lily of the valley green tropical
- Appearance
- Colorless to light yellow Liquid
- Odor Type
- floral
- Water Solubility
- 265.8 mg/L · 265.8mg/L at 25℃
- Cosmetics Ingredients Functions
- FRAGRANCEPERFUMING
- 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℃
- FDA UNII
- 7 S411YY2VY · 7S411YY2VY
- EPA Substance Registry System
- 3 · Benzenepropanol, .beta.,.beta.,3-trimethyl- (103694-68-4)
- UNSPSC Code
- 41116107 · 41116107
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H412
- Precautionary statements
- 273 · P273
- Risk Statements
- 52 · 52/53
- Safety Statements
- 61 · 61
- WGK Germany
- 1 · WGK 1
- TSCA
- TSCA listed
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 3 · Aquatic Chronic 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
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]
Hazard information
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
Regulatory information
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
Safety data
- wgk
- WGK 1
- tsca
- TSCA listed
- risk_code
- 52/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 61
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H412
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 3
- Precautionary statements
- P273
Chemistry & industry
Uses & manufacturing
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)]
Applications
Uses3-(2,2-Dimethyl-3-hydroxypropyl)toluene is used for cosmetics via layer-by-layer assembled multilayer shells for encapsulation and release of fragrance.
Suppliers80 total
Related reactions
Compound notes
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