2-Octenenitrile, 3,5,7-trimethyl-
PubChem CID
72326867
Structure
Chemical Safety
Molecular Formula
Synonyms
- 2-OCTENENITRILE, 3,5,7-TRIMETHYL-
- DTXSID40889250
- 947237-95-8
- XVHLRCQZSUEKKE-UHFFFAOYSA-N
- DTXCID801028514
Molecular Weight
165.27 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2013-12-30
- Modify:2025-01-18
Chemical Structure Depiction
3,5,7-trimethyloct-2-enenitrile
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C11H19N/c1-9(2)7-11(4)8-10(3)5-6-12/h5,9,11H,7-8H2,1-4H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
XVHLRCQZSUEKKE-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(C)CC(C)CC(=CC#N)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H19N
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
165.27 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
165.151749610 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
165.151749610 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
23.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
192
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Fragrance Ingredient (2-Octenenitrile, 3,5,7-trimethyl-) -> IFRA transparency List
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125
Fragrance Ingredients
EPA TSCA Commercial Activity Status
2-Octenenitrile, 3,5,7-trimethyl-: ACTIVE
EPA TSCA Regulatory Flag
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Pictogram(s)
GHS Hazard Statements
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)
ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Aquatic Chronic 2 (100%)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=XVHLRCQZSUEKKE-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/3,5,7-Trimethyl-2-octenenitrilehttps://commonchemistry.cas.org/detail?cas_rn=947237-95-8
- EPA Chemicals under the TSCA2-Octenenitrile, 3,5,7-trimethyl-https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSTox2-Octenenitrile, 3,5,7-trimethyl-https://comptox.epa.gov/dashboard/DTXSID40889250CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice(Z/E)-3,5,7-trimethyloct-2-enenitrilehttps://chem.echa.europa.eu/100.374.101(Z/E)-3,5,7-trimethyloct-2-enenitrile (EC: 701-496-8)https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/341423
- International Fragrance Association (IFRA)LICENSE(c) The International Fragrance Association, 2007-2021. All rights reserved.https://ifrafragrance.org/links/copyright2-Octenenitrile, 3,5,7-trimethyl-https://ifrafragrance.org/priorities/ingredients/ifra-transparency-list
- EPA Chemical and Products Database (CPDat)2-Octenenitrile, 3,5,7-trimethyl-https://comptox.epa.gov/dashboard/DTXSID40889250#exposureEPA CPDat Classificationhttps://www.epa.gov/chemical-research/chemical-and-products-database-cpdat
- Wikidata2-Octenenitrile, 3,5,7-trimethyl-https://www.wikidata.org/wiki/Q82869072
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 392332500https://pubchem.ncbi.nlm.nih.gov/substance/392332500
CONTENTS