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1-methyl-3-phenylpropyl acetate
Notes:
Flavouring ingredient Used as a food additive [EAFUS]
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BOC Sciences Best of Chemicals Supplier Quality supplier of research chemicals and biochemicals including inhibitors, building blocks, GMP Products, impurities and metabolites, APIs for Veterinary, Natural Compounds, ADCs, Stem Cell Molecule and chiral compounds. BOC Sciences provides a wide range of services to support the pharmaceutical industry through all stages of drug discovery including Custom Synthesis of those chemicals that are not in stock, Isotope Labeling Service, Chiral Synthesis and Resolution, Bioconjugation, PEGylation services, analytical services. BOC Sciences is a brand of BOCSCI Inc. We leverage our wide spectrum of business in the fields of development, manufacturing, marketing, and distribution to help you make best-informed decisions tailored to your evolving needs for premium chemicals. Our complete suite of CRO services spans the entire molecule development pipeline including contract research for target identification, building blocks, compound synthesis, biochemical and cellular analysis, preclinical animal tests, and clinical studies. Email: Marketing US Email: Marketing Email: Sales US Email: Sales Voice: 1-631-485-4226 Fax: 1-631-614-7828 US Voice: 1-631-485-4226 US Fax: 1-631-614-7828 Europe 44-203-286-1088 Facebook Twitter Linkedin Blog Get the App! Product(s): 10415-88-0 4-Phenyl-2-butyl acetate
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| CAS Number: | 10415-88-0 |  3D/inchi
|
| Other(deleted CASRN): | 59960-25-7 | |
| ECHA EINECS - REACH Pre-Reg: | 233-890-6 | |
| FDA UNII: | 7BV1134YBV | |
| Nikkaji Web: | J236.816A | |
| MDL: | MFCD00026203 | |
| CoE Number: | 671 | |
| XlogP3-AA: | 2.90 (est) | |
| Molecular Weight: | 192.25792000 | |
| Formula: | C12 H16 O2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| CAS Number: | 129098-41-5 |  3D/inchi
|
| Nikkaji Web: | J1.309.623F | |
| XlogP3-AA: | 2.90 (est) | |
| Molecular Weight: | 192.25792000 | |
| Formula: | C12 H16 O2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| CAS Number: | 10415-88-0 (S) |  3D/inchi
|
| XlogP3-AA: | 2.90 (est) | |
| Molecular Weight: | 192.25792000 | |
| Formula: | C12 H16 O2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| EFSA/JECFA Comments: | Racemate. | |
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 |
| JECFA Food Flavoring: | 816 4-phenyl-2-butyl acetate |
| DG SANTE Food Flavourings: | 09.200 1-methyl-3-phenylpropyl acetate |
| FEMA Number: | 2882 4-phenyl-2-butyl acetate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 10415-88-0 ; 4-PHENYL-2-BUTYL ACETATE |
| FDA Regulation: | |
| FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants. | |
Physical Properties:
| Appearance: | colorless clear oily liquid (est) |
| Assay: | 98.00 to 100.00 % |
| Additional Assay Information: | racemate |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.97500 to 0.98000 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.113 to 8.155 |
| Refractive Index: | 1.49800 to 1.50500 @ 20.00 °C. |
| Boiling Point: | 123.00 to 124.00 °C. @ 13.00 mm Hg |
| Boiling Point: | 130.00 °C. @ 15.00 mm Hg |
| Acid Value: | 1.00 max. KOH/g |
| Vapor Pressure: | 0.005000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 235.00 °F. TCC ( 112.78 °C. ) |
| logP (o/w): | 3.200 (est) |
| Soluble in: | |
| alcohol | |
| water, 51.02 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: fruity | |
| Odor Strength: | medium |
| green fruity | |
| Odor Description: at 100.00 %. | green fruit |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 4-Phenyl-2-butyl acetate |
| Parchem |
| 4-phenyl-2-butyl acetate |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| 1-Methyl-3-phenylpropyl Acetate |
Safety Information:
| Preferred SDS: View | |
| 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: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| 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 4-phenyl-2-butyl acetate usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 6.10 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 7.00 (μg/capita/day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). | |||
| The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library | |||
| publication number: 3 | |||
| Click here to view publication 3 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.50000 | 3.00000 | |
| beverages(nonalcoholic): | 0.10000 | 3.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 3.00000 | |
| fruit ices: | - | 3.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 3.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
Safety References:
| Flavor & Extract Manufacturers Association (FEMA) reference(s): | |
| The FEMA GRAS assessment of aromatic substituted secondary alcohols, ketones, and related esters used as flavor ingredients. View pdf | |
| 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 16 (FGE.16): Aromatic ketones from chemical group 21 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf | |
| Flavouring Group Evaluation 16, Revision 1 (FGE.16Rev1)[1]: Aromatic ketones from chemical group 21- Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf | |
| Flavouring Group Evaluation 69, (FGE.69)[1] - Consideration of aromatic substituted secondary alcohols, ketones and related esters evaluated by JECFA (57th meeting) structurally related to aromatic ketones from chemical group 21 evaluated by EFSA in FGE.16 (2006) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf | |
| Flavouring Group Evaluation 16, Revision 2 (FGE.16Rev2): Aromatic ketones from chemical group 21 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 96 (FGE.96): Consideration of 88 flavouring substances considered by EFSA for which EU production volumes / anticipated production volumes have been submitted on request by DG SANCO. Addendum to FGE. 51, 52, 53, 54, 56, 58, 61, 62, 63, 64, 68, 69, 70, 71, 73, 76, 77, 79, 80, 83, 84, 85 and 87. View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 69, Revision 1 (FGE.69Rev1): consideration of aromatic substituted secondary alcohols, ketones and related esters evaluated by JECFA (57th meeting), structurally related to aromatic ketones from chemical group 21 evaluated by EFSA in FGE.16Rev2 View page or View pdf | |
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 10415-88-0 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 61517 |
| National Institute of Allergy and Infectious Diseases: | Data |
| 4-phenylbutan-2-yl acetate | |
| Chemidplus: | 0010415880 |
| [(2R)-4-phenylbutan-2-yl] acetate | |
| 4-[(2S)-4-phenylbutan-2-yl] acetate | |
References:
| 4-phenylbutan-2-yl acetate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 10415-88-0 |
| Pubchem (cid): | 61517 |
| Pubchem (sid): | 135017891 |
| [(2R)-4-phenylbutan-2-yl] acetate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 129098-41-5 |
| Pubchem (cid): | 6950760 |
| Pubchem (sid): | 43558769 |
| 4-[(2S)-4-phenylbutan-2-yl] acetate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 10415-88-0 |
| Pubchem (cid): | 6950759 |
| Pubchem (sid): | 43558768 |
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 |
| FDA Substances Added to Food (formerly EAFUS): | View |
| HMDB (The Human Metabolome Database): | HMDB31614 |
| FooDB: | FDB010071 |
| Export Tariff Code: | 2915.39.9050 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| fruit tropical fruit | FL | |
| green | FR | |
| heather | FR | |
| tropical | FL |
Occurrence (nature, food, other): note
| tea green tea Search Trop Picture |
Synonyms:
| benzenepropanol, a-methyl-, acetate | |
| 2- | butanol, 4-phenyl-, acetate |
| alpha- | methyl benzene propanol acetate |
| 1- | methyl-3-phenylpropyl acetate |
| a- | methylbenzenepropanol acetate |
| 4- | phenyl but-2-yl acetate |
| phenyl ethyl methyl carbinyl acetate | |
| 4- | phenyl-2-butanol acetate |
| 1- | phenyl-3-acetoxybutane |
| 4- | phenylbut-2-yl acetate |
| 4- | phenylbutan-2-yl acetate |
| phenylethyl methyl carbinyl acetate | |
| phenylpropanol, a-methyl, acetate |