Basic information
- CAS
2049-96-9- Standard SMILES
CCCCCOC(=O)c1ccccc1- InChIKey
QKNZNUNCDJZTCH-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Overview
PENTYL BENZOATE is a benzoate ester.
Names & identifiers
- Preferred name
- Amyl Benzoate
- IUPAC
- pentyl benzoate
- English name
- n-Amyl benzoate
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
PENTYL BENZOATEAmyl benzoate2049-96-9n-Pentyl benzoateBenzoic acid, pentyl estern-Amyl benzoateEINECS 218-077-6CLE7K4B29SBRN 2046708AI3-07998DTXSID2051849RefChem:557936
Show more names
PentylbenzoatAmylBenzoate>n-Amyl benzoateBenzoic acid pentyln-Amyl benzoate, 98+%benzoicacidpentylesterN-PENTYL BENZOATE, 98+%
AMYL BENZOATE [INCI]DTXCID0030405218-077-6MFCD00048843Benzoic Acid Amyl Esterbenzoic acid pentyl esterUNII-CLE7K4B29Samylbenzoat
Database identifiers
- CAS
2049-96-9- PubChem CID
- 16296
- DTXSID
DTXSID2051849- ChEBI
CHEBI:195048- UNII
- CLE7K4B29S
- EC Number
- 218-077-6
- Nikkaji
- J45.963A
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
Cosmetics
Cosmetic ingredients (Amyl Benzoate) -> CIR (Cosmetic Ingredient Review)
Masking; Solvent
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Pentyl benzoate) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Boiling point
- 260 °C · 260°C
- Density
- 0.987 · 0.987
- refractive index
- 1.494 · 1.494-1.496
- FLAVIS Number
- 9.825 · 09.825 | Pentyl benzoate
- Flash point
- 260 °C · 260°C
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- color
- Colorless to Almost colorless
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 85.5% (236 of 276) of all reports.
H411 (14.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 276 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzoic acid, pentyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, pentyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, pentyl ester: Human health tier I assessment
Hazard Classes and CategoriesAquatic Chronic 2 (14.1%)
Toxicology
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Safety data
- wgk
- WGK 2
- tsca
- TSCA listed
- rtecs
- DH6276000
- hs_code
- 29156000
Chemistry & industry
Uses & manufacturing
UsesCIR ingredient: Amyl Benzoate
Use Classification
Fragrance Ingredients
Cosmetics -> Masking; Solvent
General Manufacturing InformationBenzoic acid, pentyl ester: ACTIVE
Upstream & downstream products
Downstream products
Suppliers76 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]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Hong Kong Tiansheng New Material Trading Co., Ltd+8617320695765 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Related reactions
1 records
Compound notes
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