[email protected]
CAS 10094-34-5 Benzyldimethylcarbinyl butyrate molecular structure lightbox
CAS RN: 10094-34-5

Benzyldimethylcarbinyl butyrate

  • Product code: SSC-001719
GET A QUOTE
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: 500g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 10094-34-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥95% 0 Out of Stock Shanghai Inquiry

10094-34-5 / (2-methyl-1-phenylpropan-2-yl) butanoate

1,1-Dimethyl-2-phenylethyl butyrate | RefChem:588253 | Butanoic acid, 1,1-dimethyl-2-phenylethyl ester

Standard CAS: 10094-34-5 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
10094-34-5
Multi CAS
No
Molecular Formula
C14H20O2
Molecular Weight
220.310000
Exact Mass
220.146330
SMILES
CCCC(=O)OC(C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
InChIKey
SHSGYHAHMQLYRB-UHFFFAOYSA-N
Synonyms
1,1-Dimethyl-2-phenylethyl butyrate RefChem:588253 Butanoic acid, 1,1-dimethyl-2-phenylethyl ester Benzyldimethylcarbinyl butyrate Dimethylbenzylcarbinyl butyrate

Physical Properties

Boiling Point
253.00 to 255.00 °C. @ 760.00 mm Hg
Density
0.960-0.971
Physical Description
Liquid Colourless liquid; Mild, herbaceous, fruity aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
65.23
TPSA
26.3

LogP / Solubility

WLOGP
3.35
MLOGP
2.95
XLogP3
3.5
Consensus LogP
3.27
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly 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)
-1.68

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (87.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

Customers Also Viewed

Get In Touch

Contact Us