3-cyano-3,5,5-trimethylcyclohexanone

1,3,3-Trimethyl-5-oxocyclohexane-1-carbonitrile
1,3,3-Trimethyl-5-oxocyclohexanecarbonitrile
3-(Cyanomethyl)-3,5,5-trimethyl-1-cyclohexanone
3-Oxo-1,5,5-trimethylcyclohexanecarbonitrile
Cyclohexanecarbonitrile, 1,3,3-trimethyl-5-oxo-
Isophoronenitrile

Property	Value
InChI2D key string chemrof:inchi2d_key_string	JJDFVIDVSCYKDS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C10H15NO/c1-9(2)4-8(12)5-10(3,6-9)7-11/h4-6H2,1-3H3
IUPAC name chemrof:IUPAC_name	3-cyano-3,5,5-trimethylcyclohexanone
Molecular formula chemrof:molecular_formula	C10H15NO
Molecular mass chemrof:molecular_mass	165.236
Monoisotopic mass chemrof:monoisotopic_mass	165.115364
SMILES string chemrof:smiles_string	CC1(C)CC(=O)CC(C)(C#N)C1

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=7027-11-4	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.101.093	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID8029284	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=171143	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0IBM7D6DSA	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J23.556C	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/99068	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q27236819	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
e49ba3fc-8662-4e62-a4f1-3cc5b57775ba	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
93abcc00-b7b2-4afa-830f-69c0aaef0294	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
d534694c-ac94-4aef-a63d-2ff25d789570	Environmental → Air → Indoor	EF 3.1	kg	2
1b08aff6-27e0-4c69-922a-8ff951f5a4be	Environmental → Air → Long-term	EF 3.1	kg	0
dd955702-f43d-406c-ac3c-cc552c66a99e	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
87ae4d9e-4d37-41b2-9210-77fca2facbe9	Environmental → Air → Unknown	EF 3.1	kg	2
f8245654-ec5c-4405-9712-2bbedb658887	Environmental → Ground → Agricultural	EF 3.1	kg	2
bdf0f1f3-e778-4968-9b18-afe8d7ac0688	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
0ec85e4c-a521-47e7-9108-ca2440871b6e	Environmental → Ground → Unknown	EF 3.1	kg	2
79f23c7c-96b3-437b-aa28-2d87a1a295cb	Environmental → Water → Long-term	EF 3.1	kg	0
80cbdbba-a05b-439e-a687-9a4ed32057d7	Environmental → Water → Ocean	EF 3.1	kg	2
69ecfa8e-6b16-4320-b698-6871a9acc788	Environmental → Water → Surface water	EF 3.1	kg	2
d1d0b5b1-ff55-4b7d-8dbf-8fd6f56412f1	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

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3-cyano-3,5,5-trimethylcyclohexanone

Identity

Structure

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