U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C11H16O
Molecular Weight 164.2441
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-TERT-BUTYL-3-METHYLPHENOL

SMILES

CC1=C(C=CC(O)=C1)C(C)(C)C

InChI

InChIKey=JKINPMFPGULFQY-UHFFFAOYSA-N
InChI=1S/C11H16O/c1-8-7-9(12)5-6-10(8)11(2,3)4/h5-7,12H,1-4H3

HIDE SMILES / InChI

Molecular Formula C11H16O
Molecular Weight 164.2441
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

This chemical compound was studied the Japan. According this investigation, there is no available information on toxicokinetics and metabolism of 6-tert-Butyl-m-cresol. The LD50 values for acute toxicity of this substance were between 320 and 800 mg/kg in males and between 130 and 320 mg/kg in females for rats, and 580 mg/kg in males and 740 mg/kg in females for mice. This substance is corrosive to skin and eyes in rabbits. However, no irritation problem has been reported at any production site where workers wear proper clothing and equipment. A reproductive toxicity study in rats revealed that this substance was toxic to the dams at 60 mg/kg, causing depression of body weight gain and a slight decrease in the number of corpora lutea and implantations. This effect in the dams influenced the outcome of pregnancy, seen as a decrease in the number of live births and depression of weight gain in the offspring. These effects were not seen at 12.5 mg/kg/day. No evidence of gross malformations was observed at any dose. Based on these findings, the NOAEL for reproductive toxicity is considered to be 12.5 mg/kg/day for both female parents and pups. Evidence of malformations was not observed at any dose.

Approval Year

Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
Patents

Patents

Sample Use Guides

In Vivo Use Guide
Unknown
Route of Administration: Unknown
In Vitro Use Guide
Unknown
Substance Class Chemical
Created
by admin
on Fri Dec 15 15:00:31 GMT 2023
Edited
by admin
on Fri Dec 15 15:00:31 GMT 2023
Record UNII
0462U14DUI
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-TERT-BUTYL-3-METHYLPHENOL
Systematic Name English
PHENOL, 4-(1,1-DIMETHYLETHYL)-3-METHYL-
Systematic Name English
NSC-3856
Code English
P-T-BUTYL-M-CRESOL
Common Name English
Code System Code Type Description
NCI_THESAURUS
C84125
Created by admin on Fri Dec 15 15:00:31 GMT 2023 , Edited by admin on Fri Dec 15 15:00:31 GMT 2023
PRIMARY
EPA CompTox
DTXSID4062272
Created by admin on Fri Dec 15 15:00:31 GMT 2023 , Edited by admin on Fri Dec 15 15:00:31 GMT 2023
PRIMARY
PUBCHEM
14912
Created by admin on Fri Dec 15 15:00:31 GMT 2023 , Edited by admin on Fri Dec 15 15:00:31 GMT 2023
PRIMARY
CAS
2219-72-9
Created by admin on Fri Dec 15 15:00:31 GMT 2023 , Edited by admin on Fri Dec 15 15:00:31 GMT 2023
PRIMARY
ECHA (EC/EINECS)
218-732-6
Created by admin on Fri Dec 15 15:00:31 GMT 2023 , Edited by admin on Fri Dec 15 15:00:31 GMT 2023
PRIMARY
FDA UNII
0462U14DUI
Created by admin on Fri Dec 15 15:00:31 GMT 2023 , Edited by admin on Fri Dec 15 15:00:31 GMT 2023
PRIMARY
NSC
3856
Created by admin on Fri Dec 15 15:00:31 GMT 2023 , Edited by admin on Fri Dec 15 15:00:31 GMT 2023
PRIMARY