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CAS 151-05-3 1,1-Dimethyl-2-phenylethyl Acetate molecular structure lightbox
CAS RN: 151-05-3

1,1-Dimethyl-2-phenylethyl Acetate

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250711 100ml In stock Inquiry
Batchno.20250911 25ml In stock Inquiry
  • Product code: SSC-060877
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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: 100g
  • Available purity: ≥98%
  • 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 151-05-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥98% 0 Out of Stock Shanghai Inquiry

151-05-3 / (2-methyl-1-phenylpropan-2-yl) acetate

Standard CAS: 151-05-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
151-05-3
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
SMILES
CC(=O)OC(C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKey
FLUWAIIVLCVEKF-UHFFFAOYSA-N

Physical Properties

Melting Point
30 °C
Density
0.995-1.002
Physical Description
Other Solid; Liquid, Other Solid; Liquid; Pellets or Large Crystals Solid White to colourless liquid or crystals at room temperature; Powerful floral, fruity aroma
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
55.99
TPSA
26.3

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.7
Consensus LogP
2.51
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.4
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)
-2.07

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
H412 (29.4%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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