Butanoic Acid, 3-oxo-, 1,1-dimethylethyl Ester

1,1-Dimethylethyl acetoacetate
3-Oxobutanoic acid 1,1-dimethylethyl ester
3-Oxobutyric acid tert-butyl ester
Acetoacetic acid, tert-butyl ester
Lonza TBAA
tert-Butyl 3-oxobutanoate
tert-Butyl 3-oxobutyrate
tert-Butyl acetoacetate
tert-Butyl acetylacetate
tert-Butyl acetylacetonate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	JKUYRAMKJLMYLO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
IUPAC name chemrof:IUPAC_name	Butanoic Acid, 3-oxo-, 1,1-dimethylethyl Ester
Molecular formula chemrof:molecular_formula	C8H14O3
Molecular mass chemrof:molecular_mass	158.197
Monoisotopic mass chemrof:monoisotopic_mass	158.094294
SMILES string chemrof:smiles_string	CC(=O)CC(=O)OC(C)(C)C

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=1694-31-1	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.015.367	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID4044402	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=42869	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3187029	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1D3DOS61GX	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J100.916H	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/15538	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q27252262	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
422e728d-a701-4311-aba1-a1baa3444a9c	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
d3b2e2d9-70be-47e2-bb22-b5c6473dad3b	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
f8c9855d-2ac5-4e80-9662-e07e77ed54d1	Environmental → Air → Indoor	EF 3.1	kg	2
5a225d65-ed5d-4335-ab16-1606ee7749b8	Environmental → Air → Long-term	EF 3.1	kg	0
2f8c652e-f534-4159-9c0b-5f98ce66ab5a	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
92295ef9-000a-43aa-8cb5-aaf074bdd99d	Environmental → Air → Unknown	EF 3.1	kg	2
ad2c7557-1bd3-4072-a5e9-2cf73fcc8c8c	Environmental → Ground → Agricultural	EF 3.1	kg	2
68ef6979-09a3-4120-b29d-7e6064a8dc51	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
39a5ea22-20d4-4b78-aff1-70f17d420c5d	Environmental → Ground → Unknown	EF 3.1	kg	2
cc75f577-85a3-4a2d-a7e1-97743bd2d9ca	Environmental → Water → Long-term	EF 3.1	kg	0
00c3d597-84d3-41e9-9a49-f338ccfa3129	Environmental → Water → Ocean	EF 3.1	kg	2
7fb656c0-b270-40ff-8ff0-2ec685f1e9d1	Environmental → Water → Surface water	EF 3.1	kg	2
4cd2165d-6c60-48fe-ad84-1304562a40c6	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
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}

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Butanoic Acid, 3-oxo-, 1,1-dimethylethyl Ester

Identity

Structure

Alternative labels

Properties

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Elementary flows

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