HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzyl formate
Benzyl alcohol, formate · FEMA 2145 · jiasuanbianzhi · BENZYL METHANOATE · NSC 8049 · Benzylformiat · BENZYL FORMATE · N-BENZYL FORMATE
Identifiers & Physical Properties
| CAS No. | 104-57-4 |
|---|---|
| Molecular formula | C8H8O2 |
| Average molar mass | 136.15 g/mol |
| Monoisotopic mass | 136.0524295 g/mol |
| SMILES | O=COCc1ccccc1 |
| InChIKey | UYWQUFXKFGHYNT-UHFFFAOYSA-N |
| PubChem CID | 7708 |
| ChEBI | CHEBI:3057 |
| EC No. | 203-214-4 |
| DTXSID | DTXSID5059298 |
Chemical & Physical Properties
| XLogP | 1.6 |
|---|---|
| Topological polar surface area | 26.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 3 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 95.4 |
| Drugs | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Boiling point |
| Fragrances | Fragrance Ingredient (Benzyl formate) -> IFRA transparency List |
| Food additives | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Density | 1.082-1.0921.088 g/mL at 25 °C(lit.) |
| Flavoring agents | EU Flavoring substances |
| Solubility | insoluble in watersoluble in organic solvents, oilsmiscible at room temperature (in ethanol)Insoluble in water, soluble in organic solvents, oils. |
| Boiling point | 202.00 to 203.00 °C. @ 760.00 mm Hg202 °C203 °C(lit.) |
| Refractive index | 1.508-1.518n20/D 1.511(lit.) |
| Physical Description | colourless liquid with an intense pleasant, floral-fruity odour |
| Melting point | 3.6℃ |
| Vapor pressure | 1.69hPa at 20℃ |
| FEMA | 2145 | BENZYL FORMATE |
| FLAVIS Number | 09.077 | Benzyl formate |
| Flash point | 180 °F |
| Storage conditions | Inert atmosphere,Room Temperature |
| Physical state | clear liquid |
| Color | Colorless liquid |
| Specific gravity | 1.091 (20/4℃) |
| Odor | powerful fruity, spicy odor |
| Odor type | floral |
| Biological source | synthetic |
| Merck | 14,1134 |
| JECFA Number | 841 |
| BRN | 2041319 |
| Henry's law constant | 2.0×100 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Major applications | flavors and fragrances |
| Cosmetics Ingredients Functions | PERFUMING |
| InChI | 1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 |
| InChIKey | UYWQUFXKFGHYNT-UHFFFAOYSA-N |
| SMILES | O=COCC1=CC=CC=C1 |
| LogP (partition coefficient) | 1.79 at 21.9℃ |
| CAS DataBase Reference | 104-57-4(CAS DataBase Reference) |
| Substances Added to Food (formerly EAFUS) | BENZYL FORMATE |
| FDA 21 CFR | 172.515 |
| EWG's Food Scores | 1 |
| FDA UNII | 79GJF97O0Y |
| NIST Chemistry Reference | Formic acid, phenylmethyl ester(104-57-4) |
| EPA Substance Registry System | Formic acid, phenylmethyl ester (104-57-4) |
| UNSPSC Code | 12164502 |
| NACRES | NA.21 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302+H312 |
| GHS precautionary statements | P264-P270-P280-P301+P312-P302+P352+P312-P362+P364 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | Xn |
| Risk statements (R) | 21/22 |
| Safety statements (S) | 36-36/37-23 |
| UN transport number | NA 1993 / PGIII |
| Water hazard class (WGK) | 1 |
| RTECS number | LQ5400000 |
| TSCA inventory status | TSCA listed |
| Customs code | 29151300 |
| Storage class | 10 - Combustible liquids |
| Hazard class | Acute Tox. 4 DermalAcute Tox. 4 Oral |
| Toxicity | LD50 orl-rat: 1400 mg/kg FCTXAV 11,1019,73 |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | WarningH302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1737 reports by companies from 8 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatory information | Chemical: Formic acid, phenylmethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 24-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16783Formic acid, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Other safety information | IMAP assessments - Formic acid, phenylmethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Acute Tox. 3 (> 99.9%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 1 |
| TSCA inventory status | TSCA listed |
| RTECS number | LQ5400000 |
| UN transport number | NA 1993 / PGIII |
| Customs code | 29151300 |
| Toxicity | LD50 orl-rat: 1400 mg/kg FCTXAV 11,1019,73 |
| Risk statements (R) | 21/22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn |
| Safety statements (S) | 36-36/37-23 |
| Storage class | 10 - Combustible liquids |
| GHS hazard statements | H302+H312 |
| REACH registrations | Active |
| Hazard class | Acute Tox. 4 DermalAcute Tox. 4 Oral |
| GHS precautionary statements | P264-P270-P280-P301+P312-P302+P352+P312-P362+P364 |
Applications & Uses
Occurrence
Reported found in the oil of Rosa rugosa, sour cherry, American cranberry, ligonberry, coffee, black tea, Agaricus mushroom, Ocimum basilicum, Bourbon vanilla and crowberry (Empetrum nigrum Coll.).
Uses
Solvent for cellulose esters; in perfumery.It has a very sweet taste, more fruity than floral, spicy Banana-type. It is used quite frequently in perfume compositions, for floral bases such as Jasmin, Gardenia, NeroIi, Hyacinth, Carnation, and Fougeres and used in flavour compositions for imitation: Apricot, Banana, Cherry, Chocolate, Honey, Liquor, Nut, Peach, Plum, Prune, Pineapple, etc. Concentrations are usually about 12-15 ppm in the finished product. In chewing gum, the concentration may be as high as 35 ppm.
Preparation & Synthesis
Preparation
By heating a mixture of formic/acetic anhydride and benzyl alcohol to 50°C; by passing a mixture of formic acid and excess benzyl alcohol over a catalyst (ThO2 or TiO2) at high temperature.