Articles:
| None found yet. Try the PubMed Search. |
Notes:
Blends well with rose notes. Constit. of black tea aroma. Also present in bilberry, lingon berry, cowberry and feijoa fruit and peel. Flavouring agent
| Fragrance Demo Formulas Flavor Demo Formulas | ||
| Name: | [(Z)-hex-3-enyl] benzoate | |
| CAS Number: | 25152-85-6 |  3D/inchi
|
| % from: | 98.00% to 99.90% | |
| ECHA EINECS - REACH Pre-Reg: | 246-669-4 | |
| FDA UNII: | P4871S0YA9 | |
| Nikkaji Web: | J36.023F | |
| MDL: | MFCD00036526 | |
| FEMA Number: | 3688 | |
| CoE Number: | 11778 | |
| XlogP3: | 4.00 (est) | |
| Molecular Weight: | 204.26892000 | |
| Formula: | C13 H16 O2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| Also(can) Contains: | (E)-3-hexen-1-yl benzoate 0.10% to 2.00% | |
| EFSA/JECFA Comments: | CASrn refers to (Z)- isomer. Stereoisomeric composition and composition of mixture to be specified. 93-97% cis-hexenyl benzoate; 1-2% trans-3-hexenyl benzoate. (EFSA) | |
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: | 858 cis-3-hexenyl benzoate |
| Flavis Number: | 09.806 (Old) |
| DG SANTE Food Flavourings: | 09.806 (Z)-hex-3-enyl benzoate |
| FEMA Number: | 3688 cis-3-hexenyl benzoate |
| FDA Mainterm: | CIS-3-HEXENYL BENZOATE |
Physical Properties:
| Appearance: | colorless clear oily liquid (est) |
| Assay: | 95.00 to 100.00 % sum of isomers |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.99500 to 1.00500 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.279 to 8.363 |
| Specific Gravity: | 0.99700 to 1.00500 @ 20.00 °C. |
| Pounds per Gallon - est.: | 8.306 to 8.372 |
| Refractive Index: | 1.50200 to 1.51000 @ 20.00 °C. |
| Boiling Point: | 105.00 °C. @ 1.00 mm Hg |
| Boiling Point: | 130.00 °C. @ 5.00 mm Hg |
| Acid Value: | 2.00 max. KOH/g |
| Vapor Pressure: | 0.002000 mmHg @ 25.00 °C. (est) |
| Vapor Density: | >1 ( Air = 1 ) |
| Flash Point: | 230.00 °F. TCC ( 110.00 °C. ) |
| logP (o/w): | 4.241 (est) |
| Shelf Life: | 24.00 month(s) or longer if stored properly. |
| Storage: | store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Soluble in: | |
| alcohol | |
| water, 13.95 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: | green |
| Odor Strength: | medium |
| Odor Description: at 100.00 %. | fresh green leaf floral orchid balsam fatty |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
perfuming agents |
Safety Information:
| Most important hazard(s): | |
| Xi - Irritant | |
|
R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. 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 - Wear suitable protective clothing. | |
| Oral/Parenteral Toxicity: | |
|
oral-rat LD50 > 5000 mg/kg (Moreno, 1976u) | |
| Dermal Toxicity: | |
|
skin-rabbit LD50 > 5000 mg/kg (Moreno, 1976u) | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavor and fragrance agents | ||
| limits in the finished product for - "leave on the skin contact": | |||
| 0.5000 % Recommendation. | |||
| limits in the finished product for - "wash off the skin contact": | |||
| 0.5000 % Recommendation. | |||
| limits in the finished product for - "no skin contact": | |||
| 5.0000 % Recommendation. | |||
| Recommendation for (Z)-3-hexen-1-yl benzoate usage levels up to: | |||
| 5.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 6.70 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 0.10 (μg/capita/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: 13 | |||
| Click here to view publication 13 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 3.00000 | |
| beverages(nonalcoholic): | - | 1.00000 | |
| beverages(alcoholic): | - | 2.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | 10.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | 1.00000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | 1.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 3.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | 1.00000 | |
| meat products: | - | - | |
| milk products: | - | 1.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | 1.00000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | 1.00000 | |
Safety References:
| Flavor & Extract Manufacturers Association (FEMA) reference(s): | |
| The FEMA GRAS assessment of benzyl derivatives 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) on a request from the Commission related to Flavouring Group Evaluation 20 (FGE.20): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical group 23 View page or View pdf | |
| Flavouring Group Evaluation 54 (FGE.54)[1] - Consideration of benzyl derivatives evaluated by JECFA (57th meeting) structurally related to benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters evaluated by EFSA in FGE.20 (2005) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf | |
| Flavouring Group Evaluation 20, Revision 1 (FGE.20Rev1): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters from chemical group 23 View page or View pdf | |
| Flavouring Group Evaluation 54, Revision 1 (FGE.54Rev1): Consideration of benzyl derivatives evaluated by JECFA (57th meeting) structurally related to benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters evaluated by EFSA in FGE.20Rev1 (2009) View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 20, Revision 2 (FGE.20Rev2): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 20, Revision 3(FGE.20Rev3): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30 View page or View pdf | |
| EPI System: | View |
| EPA Substance Registry Services (TSCA): | 25152-85-6 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 5367706 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 2 |
| [(Z)-hex-3-enyl] benzoate | |
| Chemidplus: | 0025152856 |
| RTECS: | DH1442500 for cas# 25152-85-6 |
References:
| [(Z)-hex-3-enyl] benzoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 25152-85-6 |
| Pubchem (cid): | 5367706 |
| Pubchem (sid): | 134997528 |
| Pherobase: | View |
Other Information:
| (IUPAC): | Atomic Weights of the Elements 2009 |
| (IUPAC): | Atomic Weights of the Elements 2009 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| FDA Everything Added to Food in the United States (EAFUS): | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB33379 |
| FooDB: | FDB011409 |
| Export Tariff Code: | 2916.31.5000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| cherry | FR | |
| chypre | FR | |
| cranberry | FR | |
| fern | FR | |
| fixer | ||
| gardenia | FR | |
| green | FR | |
| herbal | FR | |
| jasmin | FR | |
| melon | FR | |
| moss | FR | |
| peach | FR | |
| pear | FR | |
| plum | FR | |
| rose | FR | |
| tea black tea | FL | |
| tonka bean | FR | |
| woody | FR | |
| ylang ylang | FR |
Occurrence (nature, food, other): note
| bilberry fruit Search Trop Picture | |
| carnation absolute @ 0.54% Data GC Search Trop Picture | |
| cerastium candidissimum corr. oil greece @ trace% Data GC Search Trop Picture | |
| champaca concrete @ 0.05% Data GC Search Trop Picture | |
| couroupita guianensis aubl. flower oil brazil @ 0.10% Data GC Search Trop Picture | |
| eschweilera coriacea (a. p. dc.) mori flower oil brazil @ 0.80% Data GC Search Trop Picture | |
| gardenia Search Trop Picture | |
| guava fruit oil reunion @ 0.10% Data GC Search Trop Picture | |
| herniaria incana lam. oil greece @ 0.70% Data GC Search Trop Picture | |
| hyacinthus orientalis absolute @ trace% Data GC Search Trop Picture | |
| jasmin absolute china @ 0.50% Data GC Search Trop Picture | |
| jasmin absolute concrete egypt @ 1.31% Data GC Search Trop Picture | |
| jasmin absolute concrete italy @ 2.76% Data GC Search Trop Picture | |
| jasmin sambac absolute egypt @ 2.50% Data GC Search Trop Picture | |
| nepeta betonicifolia c.a. meyer oil turkey @ 0.10% Data GC Search Trop Picture | |
| tea black tea Search Trop Picture | |
| witch hazel leaf oil @ 0.30% Data GC Search Trop Picture | |
| ylang ylang oil @ 0.19% Data GC Search Trop Picture | |
| ylang ylang oil CO2 extract @ 0.01% Data GC Search Trop Picture |
Synonyms:
| benzoic acid (Z)-hex-3-enyl ester | |
| benzoic acid, 3-hexenyl ester, (Z)- | |
| (3Z)- | hex-3-en-1-yl benzoate |
| (Z)- | hex-3-enyl benzoate |
| [(Z)- | hex-3-enyl] benzoate |
| (Z)-3- | hexen-1-ol benzoate |
| 3- | hexen-1-ol, benzoate, (3Z)- |
| 3- | hexen-1-ol, benzoate, (Z)- |
| (Z)-3- | hexen-1-yl benzoate |
| cis-3- | hexen-1-yl benzoate |
| (Z)-3- | hexenyl benzoate |
| C3 | hexenyl benzoate |
| cis-3- | hexenyl benzoate |
| 3- | hexenyl benzoate, (Z)- |
| 3- | hexenyl benzoate, cis- |
| hexenyl-cis-3-benzoate |