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CAS 102-13-6 Isobutyl Phenylacetate molecular structure lightbox
CAS RN: 102-13-6

Isobutyl Phenylacetate

  • Product code: SSC-003169
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25ml
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 102-13-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ≥97% 0 Out of Stock Shanghai Inquiry

102-13-6 / 2-methylpropyl 2-phenylacetate

Isobutyl phenylacetate | BENZENEACETIC ACID, 2-METHYLPROPYL ESTER | 2-Methylpropyl phenylacetate

Standard CAS: 102-13-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
102-13-6
Multi CAS
Yes
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
SMILES
CC(C)COC(=O)CC1=CC=CC=C1
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
Synonyms
Isobutyl phenylacetate BENZENEACETIC ACID, 2-METHYLPROPYL ESTER 2-Methylpropyl phenylacetate Isobutyl phenylethanoate Phenylacetic acid, isobutyl ester

Physical Properties

Boiling Point
247.00 °C. @ 760.00 mm Hg
Density
0.984-0.988
Physical Description
Colourless liquid; rose honey-like odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
55.94
TPSA
26.3

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
3.2
Consensus LogP
2.59
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1650 of 1688 companies (only 2.3% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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