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CAS 121-00-6 3-tert-Butyl-4-hydroxyanisole molecular structure lightbox
CAS RN: 121-00-6

3-tert-Butyl-4-hydroxyanisole

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250330 100g In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
Batchno.20250508 2.5kg In stock Shanghai, Shandong Inquiry
Batchno.20250812 25g In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20250617 500g In stock Shanghai, Shandong, Chongqing Inquiry
Batchno.20250614 5g In stock Shanghai, Shandong, Guangdong, Chongqing Inquiry
  • Product code: SSC-022328
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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: ≥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 121-00-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Shanghai Inquiry

121-00-6 / 2-tert-butyl-4-methoxyphenol

Phenol, (1,1-dimethylethyl)-4-methoxy- | tert-Butyl-4-hydroxyanisole | 2(3)-tert-Butyl-4-hydroxyanisole

Standard CAS: 121-00-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
121-00-6
Multi CAS
Yes
Molecular Formula
C11H16O2
Molecular Weight
180.240000
Exact Mass
180.115030
SMILES
CC(C)(C)C1=C(C=CC(=C1)OC)O
InChI
InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3
InChIKey
MRBKEAMVRSLQPH-UHFFFAOYSA-N
Synonyms
Phenol, (1,1-dimethylethyl)-4-methoxy- tert-Butyl-4-hydroxyanisole 2(3)-tert-Butyl-4-hydroxyanisole Antrancine 12 Nipantiox 1-F

Physical Properties

Melting Point
118 to 131 °F (NTP, 1992) Between 48 °C and 63 °C 51 °C
Boiling Point
507 to 518 °F at 733 mmHg (NTP, 1992) 268 °C
Physical Description
Butylated hydroxyanisole appears as white, beige or slightly yellow waxy solid with an aromatic odor and a slightly bitter burning taste. (NTP, 1992) Other Solid White or slightly yellow flakes or waxy solid with a slight aromatic smell White, beige or slightly yellow waxy solid with an aromatic odor and a slightly bitter burning taste; [CAMEO] Faintly beige fine plates
Appearance
White or slightly yellow waxy solid
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should protect this material from exposure to light. Keep it away from oxidizing materials and store it at ambient temperatures. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.36
TPSA
29.46

LogP / Solubility

WLOGP
2.7
MLOGP
2.37
XLogP3
3.2
Consensus LogP
2.76
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
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)
-1.9

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 Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (34%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (52.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (76.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (19.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H351 (68.9%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 P203, P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P391, P405, and P501 P203, P260, P261, P264, P270, P272, P273, P280, P302+P352, P308+P316, P318, P321, P333+P317, P362+P364, P391, P405, and P501 P203, P261, P272, P280, P302+P352, P318, P321, P333+P317, P362+P364, P405, and P501 P203, P261, P271, P272, P280, P301+P317, P302+P352, P304+P340, P318, P319, P321, P333+P317, P362+P364, P403+P233, P405, and P501

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