4-tert-Butylpyrocatechol(TBC) - ≥96% , CAS No.98-29-3

CAS: 98-29-3 Cat. No.: B141473 Molecular Weight: 166.22 Beilstein Registry Number: 2043335 EC Number: 202-653-9
AVAILABLE TO ORDER
GRADE & PURITY ≥96%
Synonyms
1,2-Benzenediol, 4-(1,1-dimethylethyl)- | BBL011511 | 4-tert-Butyl-1,2-benzenediol | 4-tert-butylbenzene-1,2-diol | EN300-19909 | 4k7o | AI3-24363 | NCGC00091483-04 | 4-06-00-06014 (Beilstein Handbook Reference) | BIDD:ER0238 | Q840843 | AC-10567 | MLS001
Storage
Argon charged
Shipped In
Normal
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
500g
B141473-500g
1
$45.90
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Why this grade

≥96% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Argon charged Ships Normal Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 13 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Oxidation with laccase provides quinones which on reaction with dienes and oxidation afford naphthoquinones.

Specifications

Synonyms
1, 2-Benzenediol, 4-(1, 1-dimethylethyl)- | BBL011511 | 4-tert-Butyl-1, 2-benzenediol | 4-tert-butylbenzene-1, 2-diol | EN300-19909 | 4k7o | AI3-24363 | NCGC00091483-04 | 4-06-00-06014 (Beilstein Handbook Reference) | BIDD:ER0238 | Q840843 | AC-10567 | MLS001
Specifications & Purity
≥96%
Storage
Argon charged
Shipped In
Normal
Purity
≥96%
Names and Identifiers
Canonical SmilesCC(C)(C)C1=CC(=C(C=C1)O)O
IUPAC Name4-tert-butylbenzene-1,2-diol
InChIKeyXESZUVZBAMCAEJ-UHFFFAOYSA-N
INCHI1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3
Isomeric SMILES CC(C)(C)C1=CC(=C(C=C1)O)O
WGK Germany 2
RTECS UX1400000
UN Number 2923
Molecular Weight 166.22
Beilstein 2043335
Reaxy-Rn 2043335
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043335&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassPhenylpropanes
Intermediate Tree Nodes Not available
Direct ParentPhenylpropanes
Alternative Parents Catechols  1-hydroxy-4-unsubstituted benzenoids  1-hydroxy-2-unsubstituted benzenoids  Organooxygen compounds  Hydrocarbon derivatives  
Molecular FrameworkAromatic homomonocyclic compounds
Substituents Phenylpropane - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
ESR1 Tclin Estrogen receptor alpha (17718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CXCL8 Tchem Interleukin-8 (642 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MIA PaCa-2 (5949 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H460 (60772 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lymphoblastoid cell (5959 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW-620 (52400 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
lef Anthrax lethal factor (7585 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Luciferin 4-monooxygenase (66902 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pfk 6-phospho-1-fructokinase (7870 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ddn Putative uncharacterized protein (49 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TGR Thioredoxin glutathione reductase (28579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rorc Nuclear receptor ROR-gamma (89407 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

1 results found

Lot NumberCertificate TypeDateItem
B1715050Certificate of AnalysisFeb 05, 2026 B141473
Chemical and Physical Properties
SolubilitySoluble in ether, acetone, alcohol, and methanol (100 mg/ml). Insoluble in water
SensitivityMoisture, Light and Air sensitive
Flash Point(°F)235.4 °F
Flash Point(°C)129℃
Boil Point(°C)285°C
Melt Point(°C)53-56°C
Molecular Weight166.220 g/mol
XLogP32.700
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass166.099 Da
Monoisotopic Mass166.099 Da
Topological Polar Surface Area40.500 Ų
Heavy Atom Count12
Formal Charge0
Complexity148.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Documents & Articles
Citations of This Product
References
1. Xing Wu, Fengmei Ren, Haihong Ma, Zhengfa Zhou, Weibing Xu.  (2022)  The effect of surface morphology on the peel performance of UV-induced adhesion-reducing adhesives.  Materials Research Express,  (2): (025302).  [PMID:] [10.1088/2053-1591/ac4e40]
2. Bingyan Sun, Huimin Wang, Yanchao Fan, Xiaomeng Chu, Shaojie Liu, Song Zhao, Minzhong Zhao.  (2021)  Fully cross-linked UV-induced peelable acrylic PSA prepared from a dual curable castor oil based urethane acrylate oligomer for wafer dicing.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2021.106680]
3. Xue Li, Hong Zhang, Cheng Lin, Zhenfeng He, Vijay Ramani.  (2021)  Quantitative analysis of proton exchange membrane prepared by radiation-induced grafting on ultra-thin FEP film.  INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,      [PMID:] [10.1016/j.ijhydene.2021.10.234]
4. Xiaowei Li, Ting Zhao, Huimin Wang, Xiaomeng Chu, Xuteng Xing, Shaojie Liu, Erjun Tang, Xiaodong Xu.  (2021)  External surfactant-free waterborne polyurethane grafted fluorine-containing acrylic copolymer with high hardness and low water absorption using chlorinated soybean oil-based urethane acrylate as polyol.  JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY,      [PMID:] [10.1080/01694243.2020.1862470]
5. Qiuyu Tang, Qian Li, Yunhan Luo, Xun Pan, Zhenhao Xi, Ling Zhao.  (2021)  Development of an Innovative Biobased UV Coating Synthesized from Acrylated Epoxidized Soybean Oil and Poly(octamethylene maleate (anhydride) citrate).  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.1c01258]
6. Panpan Hao, Bingyan Sun, Xiaomeng Chu, Yujuan Sun, Xuteng Xing, Shaojie Liu, Erjun Tang, Xiaodong Xu.  (2020)  Effect of castor oil based urethane oligomer on properties of UV-curable pressure sensitive adhesive for peelable wafer dicing tape.  JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY,      [PMID:] [10.1080/01694243.2020.1771974]
7. Pengqi Zhu, Mengting Gao, Jin Zhang, Zhiwei Wu, Ruiyi Wang, Yunwei Wang, Eric R. Waclawik, Zhanfeng Zheng.  (2020)  Synergistic interaction between Ru and MgAl-LDH support for efficient hydrogen transfer reduction of carbonyl compounds under visible light.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2020.119640]
8. Panpan Hao, Ting Zhao, Lili Wang, Shaojie Liu, Erjun Tang, Xiaodong Xu.  (2019)  IPN structured UV-induced peelable adhesive tape prepared by isocyanate terminated urethane oligomer crosslinked acrylic copolymer and photo-crosslinkable trifunctional acrylic monomer.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2019.105281]
9. Mao Wen, Xue-Ying Zhang, Min-Hua Zong, Ning Li.  (2019)  Significantly improved oxidation of bio-based furans into furan carboxylic acids using substrate-adapted whole cells.  Journal of Energy Chemistry,      [PMID:] [10.1016/j.jechem.2019.04.025]
10. Jie Tang, Yingying Su, Dongyan Deng, Lichun Zhang, Na Yang, Yi Lv.  (2016)  A persistent luminescence microsphere-based probe for convenient imaging analysis of dopamine.  ANALYST,  141  (18): (5366-5373).  [PMID:27334740] [10.1039/C6AN00882H]
11. Yanyan Deng, Luke Ma, Xueliang Pei, Qing Huang, Zhengren Huang.  (2024)  Free radical-initiated direct ink writing of liquid polycarbosilane slurry and its conversion into SiC ceramic parts with low shrinkage.  CERAMICS INTERNATIONAL,      [PMID:] [10.1016/j.ceramint.2024.10.040]
12. Yu Xie, Yeping Wu, Xiuli Zhao, Hanbing Ma, Ping Zhang, Yinyu Zhang.  (2025)  Enhanced adhesion and corrosion resistance of steel under hygrothermal conditions through an interfacial catechol-epoxy primer containing aniline trimer.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2025.121715]
13. Xiaoyun Qin, Qinyuan Lou, Yiying Ling, Zhihao Zheng, Xiaomei Qin, Fenghua Chen, Jianbo Zhao, Yanghai Gui, Huishi Guo, Chao Zhao, Zhen Zhang.  (2025)  Self-assembled, ordered polystyrene microsphere-modified electrodes for simultaneous determination of Cu(II), Zn(II), and Pb(II) based on machine learning algorithms.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.116561]
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