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| IUPAC name : | phenylmethylbenzene |
| InChI : | InChI=1/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2 |
| InChIKey : | CZZYITDELCSZES-UHFFFAOYAV |
| SMILES : | C1=CC=C(C=C1)CC2=CC=CC=C2 |
| cas number : | 101-81-5 |
| (EINECS) number : | 202-978-6 |
| beilstein number : | 1904982 |
| coe number : | 11847 |
| fl. number : | 01.036 |
| molar refractivity : | 55.56 ± 0.3 cm3 |
| parachor : | 418.3 ± 4.0 cm3 |
| index of refraction : | 1.572 ± 0.02 |
| surface tension : | 37.6 ± 3.0 dyne/cm |
| density : | 0.996 ± 0.06 g/cm3 |
| polarizability : | 22.02 ± 0.5 10-24cm3 |
| XlogP : | 4.00 |
| molecular weight : | 168.2343800 (IUPAC) |
| formula : | C13 H12 |
| BioActivity Analysis : | 70951 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Berje : | Diphenyl Methane
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| Penta : | diphenyl methane
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organoleptics :
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| odor type : | green |
| odor strength : | medium , recommend smelling in a 10.00 % solution or less |
odor description :¹ at 10.00 % in dipropylene glycol. | sweet green wet plastic geranium |
| odor sample from : | Harrmann & Reimer Corporation |
| substantivity : | 24 Hour(s) |
properties :
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| appearence : | colorless to pale yellow solid |
| assay : | 95.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| melting point : | 25.00 to 27.00 °C. @ 760.00 mm Hg
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| boiling point : | 262.00 to 265.00 °C. @ 760.00 mm Hg
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| vapor pressure : | 0.00800 mm/Hg @ 25.00 °C. |
| vapor density : | 5.79 ( Air = 1 ) |
| flash point : | 265.00 °F. TCC ( 129.44 °C. )
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| logP (o/w) : | 4.14 |
safety :
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| most important hazard(s) : | Xn - Harmful. |
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R 22 - Harmful if swallowed. S 02 - Keep out of the reach of children. S 20/21 - When using do not eat, drink or smoke. S 36 - Wear suitable protective clothing.
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| Human experience : | 8 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : |
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Oral-Rat 2250.00 mg/kg (Moreno, 1973ai)
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| Dermal Toxicity(LD50) : |
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Skin-Rabbit >5000.00 mg/kg
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| Inhalation Toxicity(LC50) : |
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Not determined
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safety in use :
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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 1.20 (μg/capita/day) |
| modified Theoretical Added Maximum Daily Intake (mTAMDI) : | 3700 (μg/person/day) |
| Threshold of concern : | 90 (μg/person/day) |
| Structure Class : | III |
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| recommendation for diphenyl methane usage levels up to : |
| | 3.0000 % in the fragrance concentrate.
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| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 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 (EFFA, 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 |
| 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) : | - | - |
| 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 :
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| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| NLM Hazardous Substances Data Bank : | search |
| Cancer Citations : | Search |
| Toxicology Citations : | Search |
| Env. Mutagen Info. Center : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| WGK Germany : | 2 |
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| | phenylmethylbenzene
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| (EINECS) number : | 202-978-6 |
| RTECS : | DA4976500 for 101-81-5 |
| chemidplus : | 000101815 |
| EPA Substance Registry Services : | 101-81-5 |
| dtp/nci : | 4708 |
references :
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| | phenylmethylbenzene
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| fl. number : | 01.036 |
| NIST Chemistry WebBook : | 106905118 |
| pubchem : | 150660 |
Cosmetics :
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| Cosmetic uses : |
masking agents
solvents
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other :
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| reference : | Luebke, William tgsc, (1986)¹ |
| CosIng : | cosmetic data |