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Isobutyl Phenylacetate - 99%, high purity , CAS No.102-13-6

COA

Grade & Purity:

≥99%

Cas Number: 102-13-6
Molecular Weight: 192.25
Beilstein Registry Number: 9(3)2180
EC Number: 203-007-9
MDL number: MFCD00026482
PubChem CID: 60998
PubChem SID: 488183417

In stock

Item Number

I107622

Grouped product items
SKU	Size	Availability	Price
I107622-100ml	100ml	10	$45.90
I107622-500ml	500ml	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$155.90
I107622-25g	25g	1	$27.90
I107622-100g	100g	1	$47.90

View related series

Carboxylate (915) Non heterocyclic block (8163)

Basic Description

Synonyms	A896892 \| CCRIS 7324 \| FT-0631546 \| Isobutyl phenylacetate \| Iso-Butyl Phenylacetate \| 2-Methylpropyl benzeneacetate \| AI3-01969 \| Isobutyl .alpha.-toluate \| SCHEMBL769363 \| Q27255482 \| FEMA 2210 \| EINECS 203-007-9 \| UNII-2QK898564G \| W-108883 \| 2-methylp
Specifications & Purity	≥99%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	488183417
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488183417
IUPAC Name	2-methylpropyl 2-phenylacetate
INCHI	InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey	RJASFPFZACBKBE-UHFFFAOYSA-N
Smiles	CC(C)COC(=O)CC1=CC=CC=C1
Isomeric SMILES	CC(C)COC(=O)CC1=CC=CC=C1
WGK Germany	2
RTECS	CY1681950
Molecular Weight	192.25
Beilstein	9(3)2180
Reaxy-Rn	1945280
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1945280&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot Number	Certificate Type	Date	Item
D2425254	Certificate of Analysis	Mar 20, 2024	I107622
D2425370	Certificate of Analysis	Mar 20, 2024	I107622
I1511208	Certificate of Analysis	May 06, 2023	I107622
D23142332	Certificate of Analysis	Apr 23, 2023	I107622

Chemical and Physical Properties

Solubility	Insoluble in water, propylene glycol, glycerol, and petroleum. Dissolve in 80% ethanol in 1:2.
Refractive Index	1.487
Flash Point(°F)	113 °C
Flash Point(°C)	113°C
Boil Point(°C)	253°C
Molecular Weight	192.250 g/mol
XLogP3	3.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	192.115 Da
Monoisotopic Mass	192.115 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	169.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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