Isopropyl valerate
Basic information
- CAS
18362-97-5- Standard SMILES
CCCCC(=O)OC(C)C- InChIKey
OCAIYHCKLADPEG-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Overview
OCAIYHCKLADPEG-UHFFFAOYSA-N has been reported in Globicephala melas and Globicephala macrorhynchus with data available.
Names & identifiers
- Preferred name
- Isopropyl valerate
- IUPAC
- propan-2-yl pentanoate
- English name
- ISO-PROPYL-VALERATE
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
Isopropyl valeratepropan-2-yl pentanoateIsopropyl pentanoatePentanoic acid, 1-methylethyl esterValeric acid, isopropyl esterEINECS 242-235-3AI3-01974n-C4H9C(O)OCH(CH3)2DTXSID10171457Isopropyl valeric acidRefChem:149846Propan-2-yl pentanoic acid
Show more names
pentanoicacidisopropylester
DTXCID8093948242-235-3OCAIYHCKLADPEG-UHFFFAOYSA-N18362-97-5ISO-PROPYL-VALERATEPentanoic acid isopropyl ester2-n-propyl pentanoateSCHEMBL127506
Database identifiers
- CAS
18362-97-5- PubChem CID
- 87598
- DTXSID
DTXSID10171457- UNII
- 7S68A8S3WM
- EC Number
- 242-235-3
- Nikkaji
- J101.337H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 97.4
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- -63.35 °C · -63.35°C (estimate)
- Boiling point
- 162.84 °C · 162.84°C (estimate)
- Density
- 0.8836 · 0.8836 (estimate)
- refractive index
- 1.4055 · 1.4055
- FLAVIS Number
- 9.609 · 09.609 | Isopropyl valerate
- Odor
- 100 % · at 100.00 %. fruity pineapple
- Odor Type
- fruity
- LogP
- 2.667 · 2.667 (est)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, 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.
Hazard information
Regulatory Information
Chemical: Pentanoic acid, 1-methylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Pentanoic acid, 1-methylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H226
Suppliers
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Related reactions
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Compound notes
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