| |
| Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here. |
| |
|
|
| IUPAC name : | 3-phenylprop-2-en-1-ol |
| InChI : | InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2 |
| InChIKey : | OOCCDEMITAIZTP-UHFFFAOYAA |
| SMILES : | C1=CC=C(C=C1)C=CCO |
| cas number : | 104-54-1 |
| (EINECS) number : | 203-212-3 |
| beilstein number : | 1903999 |
| fema number : | 2294 |
| coe number : | 65 |
| jecfa number : | 647 |
| fl. number : | 02.017 |
| molar refractivity : | 43.67 ± 0.3 cm3 |
| parachor : | 326.9 ± 4.0 cm3 |
| index of refraction : | 1.598 ± 0.02 |
| surface tension : | 42.6 ± 3.0 dyne/cm |
| density : | 1.048 ± 0.06 g/cm3 |
| polarizability : | 17.31 ± 0.5 10-24cm3 |
| XlogP : | 1.80 |
| XlogP3 : | 1.90 |
| molecular weight : | 134.1751000 (IUPAC) |
| formula : | C9 H10 O |
| pherobase floral: | view |
| NMR Predictor : | Predict |
|
|
| |
|
| IUPAC name : | (E)-3-phenylprop-2-en-1-ol |
| InChI : | InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+ |
| InChIKey : | OOCCDEMITAIZTP-QPJJXVBHBG |
| SMILES : | C1=CC=C(C=C1)/C=C/CO |
| cas number : | 4407-36-7 |
| molar refractivity : | 43.67 ± 0.3 cm3 |
| parachor : | 326.9 ± 4.0 cm3 |
| index of refraction : | 1.598 ± 0.02 |
| surface tension : | 42.6 ± 3.0 dyne/cm |
| density : | 1.048 ± 0.06 g/cm3 |
| polarizability : | 17.31 ± 0.5 10-24cm3 |
| XlogP : | 1.80 |
| XlogP3 : | 1.90 |
| molecular weight : | 134.1751000 (IUPAC) |
| formula : | C9 H10 O |
| BioActivity Analysis : | 74391 |
| NMR Predictor : | Predict |
|
|
| |
|
| IUPAC name : | (Z)-3-phenylprop-2-en-1-ol |
| InChI : | InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4- |
| InChIKey : | OOCCDEMITAIZTP-DAXSKMNVBB |
| SMILES : | C1=CC=C(C=C1)/C=C\CO |
| cas number : | 4510-34-3 |
| molar refractivity : | 43.67 ± 0.3 cm3 |
| parachor : | 326.9 ± 4.0 cm3 |
| index of refraction : | 1.598 ± 0.02 |
| surface tension : | 42.6 ± 3.0 dyne/cm |
| density : | 1.048 ± 0.06 g/cm3 |
| polarizability : | 17.31 ± 0.5 10-24cm3 |
| XlogP : | 1.80 |
| XlogP3 : | 1.90 |
| molecular weight : | 134.1751000 (IUPAC) |
| formula : | C9 H10 O |
| NMR Predictor : | Predict |
|
|
| |
|
| export tariff code : | 2906.29.0000 |
| fda reg : | 172.515 |
Suppliers :
|
| Aceto : | Cinnamyl Alcohol
FCC |
| Advanced Biotech : | cinnamyl alcohol
98% min. natural |
| Berje : | Cinnamic Alcohol
|
| Cargill : | CINNAMYL ALCOHOL (EU NAT)
natural, Kosher Odor: Sweet, Balsamic, Hyacinth |
| Fleurchem : | cinnamyl alcohol
natural |
| Fleurchem : | cinnamyl alcohol
|
| Godavari : | Cinnamic alcohol
|
| Inoue : | CINNAMYL ALCOHOL
|
| John D. Walsh : | Cinnamic Alcohol
|
| Moellhausen : | cinnamic alcohol
98% min. nature identical kosher |
| Mooreganics : | Cinnamic Alcohol
Natural (Organic Compliant) Odor: PLEASANT, FLORAL |
| Payand Betrand : | Cinnamic Alcohol
Honduras, Natural Isolated Constituent |
| Penta : | cinnamic alcohol
|
| Polarome : | CINNAMIC ALCOHOL
FCC |
| SAFC Global® : | Cinnamyl alcohol
≥98%, Kosher Odor: balsam; hyacinth; sweet |
| Symrise : | Cinnamic alcohol
Odor: sweet, balsamic, floral tending towards hyacinthe Flavor: sweet, slightly cinnamic. |
| Ungerer : | Cinnamyl Alcohol
|
| Vigon : | Cinnamic Alcohol Pure
FCC Odor: Sweet, balsamic, floral tending towards hyacinthe |
| Vigon : | Cinnamic Alcohol
Desensitized Odor: SWEET, FLORAL BALSAMIC |
organoleptics :
|
| odor type : | balsamic |
| odor strength : | medium |
odor description: at 100.00 %. | sweet balsam hyacinth spicy green powdery cinnamic Luebke, William tgsc, (1982) |
| odor sample from : | Berje Inc. |
odor description:
| Cinnamon spice, floral, green and fermented with powdery balsamic nuances Mosciano, Gerard P&F 19, No. 6, 53, (1994) |
taste description: at 20.00 ppm. | Green, floral, spicy and honey with a fermented yeasty nuance Mosciano, Gerard P&F 19, No. 6, 53, (1994) |
| substantivity : | 371 hour(s) at 100.00 % |
properties :
|
| appearence : | pale yellow solid |
| assay : | 98.00 to 100.00 % sum of isomers
|
| Food Chemicals Codex Listed : | Yes |
| melting point : | 30.00 to 34.00 °C. @ 760.00 mm Hg
|
| boiling point : | 250.00 to 258.00 °C. @ 760.00 mm Hg
|
| boiling point : | 169.00 to 170.00 °C. @ 50.00 mm Hg
|
| vapor density : | 4.6 ( Air = 1 ) |
| flash point : | > 200.00 °F. TCC ( > 93.33 °C. )
|
| logP (o/w) : | 1.95 |
| 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. store under nitrogen. |
safety :
|
| most important hazard(s) : | Xi - Irritant |
| |
R 36/38 - Irritating to skin and eyes. R 43 - May cause sensitisation by skin contact. S 02 - Keep out of the reach of children. S 24 - Avoid contact with skin. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36 - Wear suitable protective clothing.
|
| Human experience : | 100 %: no skin irritation. 5 % solution: sensitising. |
| Oral Toxicity(LD50) : | |
| |
Oral-Rat 2000.00 mg/kg Food and Cosmetics Toxicology. Vol. 12, Pg. 855, 1974.
Oral-Mouse 2675.00 mg/kg Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.
Oral-Guineapig 2675.00 mg/kg Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.
|
| Dermal Toxicity(LD50) : | |
| |
Skin-Rabbit >5000.00 mg/kg Food and Cosmetics Toxicology. Vol. 12, Pg. 855, 1974.
|
| Inhalation Toxicity(LC50) : | |
| |
Not determined
|
| |
safety in use :
|
| Category : | flavor and fragrance agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 1500.00 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 1900.00 (μg/capita/day) |
| Structure Class : | I |
| |
| IFRA critical Effect : | Sensitization |
| IFRA fragrance material specification : |
| | Should not be used such that the level in finished cosmetic products
exceeds 0.8%. Based on test results showing sensitising potential.
(IFRA guidelines). |
| Fragrance usage is IFRA RESTRICTED to : |
| Please review all IFRA documents for complete information. (QRA) |
| IFRA categories : limits in the finished product: (For a description of the categories, refer to the IFRA QRA Information Booklet.)
|
Category 1 : See Note (1) | 0.09 % (1) | Category 2 : | 0.10 % |
| Category 3 : | 0.40 % | Category 4 : | 1.40 % |
| Category 5 : | 0.40 % | Category 6 : See Note (1) | 2.20 % (1) |
| Category 7 : | 0.20 % | Category 8 : | 0.40 % |
| Category 9 : | 0.40 % | Category 10 : | 0.40 % |
| Category 11 : | See Note (2) |
| | Notes : |
| | For this material, for pragmatic reasons, restrictive levels allowed by the QRA for certain categories but actually being higher than those already in place before applying the QRA, will temporarily not be implemented until the end of a 5 year monitoring phase. At the end of the 5 years the position will be reevaluated again. |
| | (1) IFRA would recommend that any material used to impart perfume or flavour in products intended for human ingestion should consist of ingredients that are in compliance with appropriate regulations for foods and food flavourings in the countries of planned distribution and, where these are lacking, with the recommendations laid down in the Code of Practice of IOFI (International Organisation of the Flavor Industry). Further information about IOFI can be found on its website (www.iofi.org). |
| | (2) Category 11 includes all non-skin contact or incidental skin contact products. Due to the negligible skin contact from these types of products there is no justification for a restriction of the concentration of this fragrance ingredient in the finished product. |
| recommendation for cinnamyl alcohol flavor usage levels up to : |
| | 720.0000 ppm in the flavor.
|
safety references :
|
| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| msds : | msds |
| EPI System : | view |
| NLM Hazardous Substances Data Bank : | search |
| IFRA : | IFRA - ( Found under : Cinnamic alcohol ) |
| Chemical Carcinogenesis Research Information System : | Search |
| Cancer Citations : | Search |
| Toxicology Citations : | Search |
| Env. Mutagen Info. Center : | Search |
| NLM Developmental and Reproductive Toxicity : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| SCCNFP : | opinion |
| |
| WGK Germany : | 2 |
| |
| |
| |
| | 3-phenylprop-2-en-1-ol |
| (EINECS) number : | 203-212-3 |
| RTECS : | GE2200000 for cas# 104-54-1 |
| chemidplus : | 104-54-1 |
| EPA Substance Registry Services : | 104-54-1 |
| |
| |
| | (E)-3-phenylprop-2-en-1-ol |
| chemidplus : | 000104541 |
| EPA Substance Registry Services : | 4407-36-7 |
| dtp/nci : | 8775 |
| |
| |
| | (Z)-3-phenylprop-2-en-1-ol |
| chemidplus : | 004510343 |
| EPA Substance Registry Services : | 4510-34-3 |
references :
|
| | 3-phenylprop-2-en-1-ol |
| fl. number : | 02.017 |
| jecfa number : | 647 |
| pubchem : | 24438684 |
| Flavornet : | 104-54-1 |
| | (E)-3-phenylprop-2-en-1-ol |
| NIST Chemistry WebBook : | 3944657511 |
| pubchem : | 10522946 |
| | (Z)-3-phenylprop-2-en-1-ol |
| NIST Chemistry WebBook : | 3050877755 |
| pubchem : | 10523177 |
Cosmetics :
|
| Cosmetic uses : |
flavoring agents
perfuming agents
|
other :
|
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |
| | C of A |
| RIFM : | listed |
| FMA : | listed |
| FDA Everything Added to Food in the United States (EAFUS) | View |