Basic information
- Standard SMILES
O=COCc1ccccc1- InChIKey
UYWQUFXKFGHYNT-UHFFFAOYSA-N- Molecular formula
- C8H8O2
- Average molar mass
- 136.15 g/mol
- Monoisotopic mass
- 136.0524295
Overview
Benzylformate is a carboxylic ester. It is functionally related to a benzyl alcohol.
Names & identifiers
- Preferred name
- Benzyl formate
- IUPAC
- benzyl formate
- English name
- Benzyl formate
- Molecular formula
- C8H8O2
- Molecular weight
- 136.15
Names & synonyms
Benzyl formate104-57-4Benzyl methanoatePhenylmethyl formateFormic acid, phenylmethyl esterBenzyl alcohol, formateFormic acid, benzyl esterFEMA No. 2145NSC-804979GJF97O0YDTXSID5059298RefChem:118869
Show more names
FEMA 2145jiasuanbianzhiNSC 8049BenzylformiatN-BENZYL FORMATEBenzylFormate>Benzyl methanoater
DTXCID7032846203-214-4FORMIC ACID BENZYL ESTERBenzyl formiatBenzylester kyseliny mravenciFormic acid-benzyl esterUNII-79GJF97O0YMFCD00014128
Database identifiers
- CAS
104-57-4- PubChem CID
- 7708
- DTXSID
DTXSID5059298- ChEBI
CHEBI:3057- UNII
- 79GJF97O0Y
- EC Number
- 203-214-4
- Nikkaji
- J53.979A
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 95.4
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Benzyl formate) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.082-1.092
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
202.00 to 203.00 °C. @ 760.00 mm Hg
202 °C
Refractive Index1.508-1.518
Physical Descriptioncolourless liquid with an intense pleasant, floral-fruity odour
Physicochemical properties
- Melting point
- 3.6 ℃ · 3.6℃
- Boiling point
- 203 °C · 203 °C(lit.)
- Density
- 1.088 g/mL · 1.088 g/mL at 25 °C(lit.)
- vapor pressure
- 1.69 hPa · 1.69hPa at 20℃
- FEMA
- 2145 · 2145 | BENZYL FORMATE
- refractive index
- 20 · n20/D 1.511(lit.)
- FLAVIS Number
- 9.077 · 09.077 | Benzyl formate
- Flash point
- 180 °F · 180 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- clear liquid
- color
- Colorless liquid
- Specific Gravity
- 1.091 · 1.091 (20/4℃)
- Odor
- powerful fruity, spicy odor
- Odor Type
- floral
- biological source
- synthetic
- Water Solubility
- Insoluble in water, soluble in organic solvents, oils.
- Merck
- 14 · 14,1134
- JECFA Number
- 841 · 841
- BRN
- 2041319 · 2041319
- Henry's Law Constant
- 2 · 2.0×100 mol/(m3Pa) at 25℃, Brockbank (2013)
- Major Application
- 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
- 1.79 at · 1.79 at 21.9℃
- CAS DataBase Reference
- 104 · 104-57-4(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- BENZYL FORMATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 79 GJF97O0Y · 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 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P302+P352+P312-P362+P364
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 21 · 21/22
- Safety Statements
- 36 · 36-36/37-23
- RIDADR
- 1993 · NA 1993 / PGIII
- WGK Germany
- 1 · 1
- RTECS
- 5400000 · LQ5400000
- TSCA
- TSCA listed
- HS Code
- 29151300 · 29151300
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 Oral
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 1400 mg/kg FCTXAV 11,1019,73
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (> 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.
Hazard information
Regulatory Information
Chemical: Formic acid, phenylmethyl ester
Commission 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/16783
Formic acid, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Formic acid, phenylmethyl ester: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (> 99.9%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- LQ5400000
- ridadr
- NA 1993 / PGIII
- hs_code
- 29151300
- Toxicity
- LD50 orl-rat: 1400 mg/kg FCTXAV 11,1019,73
- risk_code
- 21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36-36/37-23
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302+H312
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 Oral
- Precautionary statements
- P264-P270-P280-P301+P312-P302+P352+P312-P362+P364
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationFormic acid, phenylmethyl ester: ACTIVE
Applications
OccurrenceReported 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.).
UsesSolvent 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 methods
PreparationBy 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.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
广州纳珑化工有限公司13192879270; 13192879270 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
郑州德元凯化工有限公司17837139533 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
武汉市聚舜化工有限公司027-02783261126 18971318572 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
湖北兴琰新材料科技有限公司13129948835 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
山东洛克化工有限公司17653113209 13065062079 · [email protected]
吉良化学21-62165282 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
苏州启航生物科技有限公司18662190603;18151111370 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
武汉卡诺斯科技有限公司153-37111468 15337111468 · [email protected]
上海创赛科技有限公司400-6087598 15021221957 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
康迪斯化工（湖北）有限公司13125172151 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
成都润泽本土化工有限公司13096311329 028-88469284 616445927 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
桦特昇生物科技（武汉）有限公司027-59207879 1972026995 18140587686 · [email protected]
康迪斯化工(湖北)有限公司13343438265 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
西安美川生物科技有限公司029-89275612 +8618991951683 · [email protected]
武汉鑫儒化工有限公司15927387915 15337108568
山东智尚新材料有限公司+8617653113209 · [email protected]
Additional notes
DefinitionChEBI: Benzylformate is a carboxylic ester. It is functionally related to a benzyl alcohol.
Related reactions
24 records
Linked notes
Loading…