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CAS 104-21-2 4-Methoxybenzyl Acetate molecular structure lightbox
CAS RN: 104-21-2

4-Methoxybenzyl Acetate

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260101 100ml In stock Inquiry
Batchno.20250308 2.5L In stock Inquiry
Batchno.20251030 25ml In stock Inquiry
Batchno.20260127 500ml In stock Inquiry
  • Product code: SSC-005722
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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, 500g
  • 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 104-21-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Hong Kong Inquiry
500g ≥97% 0 Out of Stock Beijing Inquiry

104-21-2 / (4-methoxyphenyl)methyl acetate

4-Methoxybenzyl acetate | Anisyl acetate | (4-methoxyphenyl)methyl acetate

Standard CAS: 104-21-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
104-21-2
Multi CAS
Yes
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
SMILES
CC(=O)OCC1=CC=C(C=C1)OC
InChI
InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChIKey
HFNGYHHRRMSKEU-UHFFFAOYSA-N
Synonyms
4-Methoxybenzyl acetate Anisyl acetate (4-methoxyphenyl)methyl acetate Benzyl alcohol, p-methoxy-, acetate Benzenemethanol, 4-methoxy-, acetate

Physical Properties

Melting Point
84 °C
Boiling Point
137.00 °C. @ 12.00 mm Hg
Density
1.104-1.111
Physical Description
Liquid Solid colourless to pale yellow liquid with a floral, fruity, balsamic odour
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
48.46
TPSA
35.53

LogP / Solubility

WLOGP
1.76
MLOGP
1.54
XLogP3
1.9
Consensus LogP
1.73
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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)
-2.57

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

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (18.8%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (17.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H315 (90.4%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (90.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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