Basic information
- Standard SMILES
CCCC(=O)Oc1ccccc1- InChIKey
IGVPBCZDHMIOJH-UHFFFAOYSA-N- Molecular formula
- C10H12O2
- Average molar mass
- 164.2 g/mol
- Monoisotopic mass
- 164.08372962
Names & identifiers
- Preferred name
- Phenyl butyrate
- IUPAC
- phenyl butanoate
- English name
- Phenyl butyrate
- Molecular formula
- C10H12O2
- Molecular weight
- 164.2
Names & synonyms
phenyl butyratephenyl butanoate4346-18-3Butanoic acid, phenyl esterButyric acid, phenyl esterEINECS 224-405-9UNII-R9K49A127HAI3-11761R9K49A127HFEMA NO. 4621DTXSID30195857RefChem:172949
Show more names
phenylbutanoateAI311761AI3 11761PHENYL N-BUTYRATEButanoic acid phenyl ester
DTXCID70118348224-405-9IGVPBCZDHMIOJH-UHFFFAOYSA-NMFCD00083050Ph esterphenyl ethyl acetateButanoic acid, 9CISCHEMBL62921
Database identifiers
- CAS
4346-18-3- PubChem CID
- 20354
- DTXSID
DTXSID30195857- ChEBI
CHEBI:180407- UNII
- R9K49A127H
- EC Number
- 224-405-9
- Nikkaji
- J121.748H
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 137
Experimental & physicochemical properties
Density1.020-1.028 (20 °C)
Solubility
Practically insoluble or insoluble in water; soluble in ether
Soluble (in ethanol)
Boiling Point
225.00 to 226.00 °C. @ 760.00 mm Hg
63-65 °C (3 mm Hg)
Refractive Index1.448-1.494
Physical DescriptionColourless liquid; Sweet floral aroma
Kovats Retention Index1245
Physicochemical properties
- Boiling point
- 225 °C · 225°C (estimate)
- Density
- 1.0382 · 1.0382
- refractive index
- 1.5155 · 1.5155 (estimate)
- FEMA
- 4621 · 4621 | PHENYL BUTYRATE
- Odor
- sweet floral
- Odor Type
- floral
- JECFA Number
- 2019 · 2019
- LogP
- 2.62 · 2.62
- Substances Added to Food (formerly EAFUS)
- PHENYL BUTYRATE
- NCI Dictionary of Cancer Terms
- phenylbutyrate
- FDA UNII
- 9 K49A127H · R9K49A127H
- NIST Chemistry Reference
- Butanoic acid, phenyl ester(4346-18-3)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationStatus: Active Update: 06-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19682
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Regulatory information
Regulatory InformationStatus: Active Update: 06-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19682
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Upstream & downstream products
Downstream products
Suppliers23 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
Qingdao Dexin Chemical Co., Ltd+86-15553333686 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
大连金点生物科技有限公司0411-0411-00000000 13644282108 · [email protected]
烟台博运生物科技有限公司13793517650 13793517650 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-15350571055 · [email protected]
山东碳氢生物化工有限公司15508610597 15508610597 · [email protected]
Additional notes
DefinitionChEBI: Phenyl butyrate is a member of phenols and a benzoate ester.
Related reactions
9 records
Linked notes
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