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2-phenylpropan-2-ol
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| CAS Number: | 617-94-7 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 210-539-5 | |
| FDA UNII: | JE030BGE05 | |
| Nikkaji Web: | J28.650H | |
| Beilstein Number: | 1905012 | |
| MDL: | MFCD00004456 | |
| CoE Number: | 11704 | |
| XlogP3: | 1.80 (est) | |
| Molecular Weight: | 136.19384000 | |
| Formula: | C9 H12 O | |
| BioActivity Summary: | listing | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: flavor and fragrance agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| DG SANTE Food Flavourings: | 02.203 2-phenylpropan-2-ol |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.97100 to 0.97700 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.080 to 8.130 |
| Refractive Index: | 1.52900 to 1.53500 @ 20.00 °C. |
| Melting Point: | 28.00 to 32.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 216.00 to 218.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.183000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 190.00 °F. TCC ( 87.78 °C. ) |
| logP (o/w): | 1.820 (est) |
| Soluble in: | |
| alcohol | |
| water, 6113 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor Type: green | |
| Odor Strength: | medium |
| green sweet earthy | |
| Odor Description: at 100.00 %. | mild green sweet earthy |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
perfuming agents |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 2-Phenyl-2-propanol |
| Carbosynth |
| For experimental / research use only. |
| 2-Phenylisopropyl alcohol |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| 2-Phenyl-2-propanol ≥98% |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| 2-Phenyl-2-propanol 97% |
| TCI AMERICA |
| For experimental / research use only. |
| 2-Phenyl-2-propanol >98.0%(GC) |
Safety Information:
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
|
R 22 - Harmful if swallowed. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 20/21 - When using do not eat, drink or smoke. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection. | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
|
oral-rat LD50 1037 mg/kg (Patty, 1982a) oral-mouse LD50 1400 mg/kg Eisei Kagaku. Hygienic Chemistry. Vol. 24, Pg. 115, 1978. oral-rat LD50 1300 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 675, 1982. | |
| Dermal Toxicity: | |
|
skin-rabbit LD50 4300 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 675, 1982. | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavor and fragrance agents | ||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for alpha,alpha-dimethyl benzyl alcohol usage levels up to: | |||
| 0.5000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.0012 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 3900 (μg/person/day) | ||
| Threshold of Concern: | 540 (μg/person/day) | ||
| Structure Class: | II | ||
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 7.00000 | 35.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 5.00000 | 25.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 10.00000 | 50.00000 | |
| Processed fruit (04.1): | 7.00000 | 35.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 10.00000 | 50.00000 | |
| Chewing gum (05.0): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 5.00000 | 25.00000 | |
| Bakery wares (07.0): | 10.00000 | 50.00000 | |
| Meat and meat products, including poultry and game (08.0): | 2.00000 | 10.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 2.00000 | 10.00000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 5.00000 | 25.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 10.00000 | 50.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 5.00000 | 25.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 10.00000 | 50.00000 | |
| Ready-to-eat savouries (15.0): | 20.00000 | 100.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 5.00000 | 25.00000 | |
Safety References:
| European Food Safety Athority(EFSA): | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| European Food Safety Authority (EFSA) reference(s): | |
| Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 18 (FGE.18): Aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters from chemical group 6 View page or View pdf | |
| Flavouring Group Evaluation 18, Revision 1 (FGE. 18 Rev1)[1] : Aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters from chemical groups 6 and 8 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 90 (FGE.90): Consideration of Aliphatic, acyclic and alicyclic terpenoid tertiary alcohols and structurally related substances evaluated by JECFA (68th meeting)FGE.18Rev1 (2009) View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 18, Revision 2 (FGE.18Rev2): Aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters from chemical groups 6 and 8. View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 18, Revision 3 (FGE.18Rev3): Aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters from chemical groups 6 and 8. View page or View pdf | |
| EPI System: | View |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 617-94-7 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 12053 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 3 |
| 2-phenylpropan-2-ol | |
| Chemidplus: | 0000617947 |
| RTECS: | DO4562000 for cas# 617-94-7 |
References:
| 2-phenylpropan-2-ol | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 617-94-7 |
| Pubchem (cid): | 12053 |
| Pubchem (sid): | 134978281 |
| Pherobase: | View |
Other Information:
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| CHEBI: | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | Search |
| Export Tariff Code: | 2906.29.6000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| cedarwood | FR | |
| chocolate cocoa | FL | |
| chypre | FR | |
| lily of the valley | FR | |
| powder | FR | |
| rose | FR | |
| woody | FR |
Occurrence (nature, food, other): note
| cheese parmesan cheese Search PMC Picture | |
| cocoa Search Trop Picture |
Synonyms:
| benzenemethanol, a,a-dimethyl- | |
| benzyl alcohol, a,a-dimethyl- | |
| alpha- | cumyl alcohol |
| alpha,alpha- | dimethyl benzene methanol |
| alpha,alpha- | dimethyl benzyl alcohol |
| dimethyl phenyl carbinol | |
| dimethyl phenyl methanol | |
| dimethylphenylcarbinol | |
| dimethylphenylmethanol | |
| 1- | hydroxycumene |
| a- | hydroxycumene |
| 2- | phenyl isopropanol |
| 2- | phenyl propan-2-ol |
| 2- | phenyl-2-propanol |
| phenyldimethylcarbinol | |
| 2- | phenylisopropanol |
| 2- | phenylpropan-2-ol |
| propan-2-ol, 2-phenyl- | |
| 2- | propanol, 2-phenyl- |