tert-Butyl formate (CED0025484)

Record Information

Version

1.0

Creation Date

2016-05-19 04:40:04 UTC

Update Date

2026-08-22 20:02:22 UTC

Accession Number

CHEM014972

Identification

Common Name

tert-Butyl formate

Class

Small Molecule

Description

tert-Butyl formate is an organic compound with the chemical formula C5H10O2 and an average molecular weight of 102.13 g/mol. tert-Butyl formate belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in six recorded sources. These include indoor air, as well as air, dust, and atmospheric transport. It is also associated with food, food processing, and cookware, specifically within fermentation processes for beer. Additionally, it is found in or released from electrical and electronic equipment, including power cables, television systems, electric switches, and auxiliary devices. The recorded route of exposure for this compound is inhalation. Regarding its biological activity, tert-butyl formate has one recorded protein target, which is the Gag-Pol polyprotein (gag-pol).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
t-Butyl formate	MeSH
Tert-butyl formate	MeSH
Tert-butyl formic acid	Generator

Chemical Formula

C₅H₁₀O₂

Average Molecular Mass

102.132 g/mol

Monoisotopic Mass

102.068 g/mol

CAS Registry Number

762-75-4

IUPAC Name

tert-butyl formate

Traditional Name

tert-butyloxycarbonyl group

SMILES

CC(C)(C)OC=O

InChI Identifier

InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3

InChI Key

RUPAXCPQAAOIPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	25 g/L	ALOGPS
logP	1.54	ALOGPS
logP	0.93	ChemAxon
logS	-0.61	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	26.73 m³·mol⁻¹	ChemAxon
Polarizability	10.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0a4i-9000000000-ae77e2ba27c4ada394e8	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6t-9700000000-e03ac4157e69324c3aeb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-4bfd24d6d66d7d5c04c4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4m-9000000000-9c242e14171a6f7f44d9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-3900000000-e96cbc7948a2272bbcc3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-2900000000-0406a3adfb9923e34054	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-f1c015de88964fbc929c	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2743.0	Log mg/kg	[1500:4900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
602	Molluscicides	Agriculture & land management	Not Available
630	Toys	Recreation & sports surfaces	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Inward rectifier potassium channel 2	P35561	Mus musculus	Predicted (SEA)	1538.22
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	90.6943
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	6513.33
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7760.48
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	7152.24
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	7270.03
Click to view 3D structure	Proline racemase	Q9L4Q3	Clostridium sticklandii	Predicted (SEA)	28.1814
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	94.3533
Click to view 3D structure	Fatty acid-binding protein, liver	P02692	Rattus norvegicus	Predicted (SEA)	2588.1
Click to view 3D structure	Glyceraldehyde-3-phosphate dehydrogenase	P46406	Oryctolagus cuniculus	Predicted (SEA)	22.187
Click to view 3D structure	Transcription factor EB	P19484	Humans	Predicted (SEA)	1221.77
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	7396.22
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	7268.24
Click to view 3D structure	Pantothenate kinase, putative	Q8ILP4	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	1940.08
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	7508.95
Click to view 3D structure	Procathepsin L	P25975	Bos taurus	Predicted (SEA)	2664.08
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	2168.72
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	7602.68
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	7423.86
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	7547.09
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	7528.64
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	7530.28
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7768.18
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	7248.62
Click to view 3D structure	Mas-related G-protein coupled receptor member A1	Q91WW5	Mus musculus	Predicted (SEA)	1341.03