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3-butenenitrile, 2-benzyl-2-methyl-

fo-19abd0d3d775a93c

Identity

Type
Neutral molecule
CAS
97384-48-0
EC
407-870-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 3-butenenitrile, 2-benzyl-2-methyl-

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string UKLOORXNVRHFRM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H13N/c1-3-12(2,10-13)9-11-7-5-4-6-8-11/h3-8H,1,9H2,2H3
IUPAC name chemrof:IUPAC_name 3-butenenitrile, 2-benzyl-2-methyl-
Molecular formula chemrof:molecular_formula C12H13N
Molecular mass chemrof:molecular_mass 171.243
Monoisotopic mass chemrof:monoisotopic_mass 171.104799
SMILES string chemrof:smiles_string C=CC(C)(C#N)Cc1ccccc1

Known URLs

7

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=97384-48-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.100.932 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.213.558 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7052650 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J709.057I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5463804 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q81985157 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
8239179b-edff-42cc-8308-b84e13ecac6e Environmental → Air → Aircraft cruise height EF 3.1 kg 2
98a73e6c-f765-4970-905e-7a4039669a53 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
17d4d66e-c123-405c-9361-e879579f34e4 Environmental → Air → Indoor EF 3.1 kg 2
5f4f2eff-1186-476b-acc1-fdd9b5ad1849 Environmental → Air → Long-term EF 3.1 kg 0
53132df8-7bb1-4554-a714-5ee55ae3864a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
d2bcd6ad-952a-4994-b619-2463f8422bd1 Environmental → Air → Unknown EF 3.1 kg 2
9c3590b8-8341-4e03-a6d2-dc16519b7dc8 Environmental → Ground → Agricultural EF 3.1 kg 2
fd49800d-2172-4359-b59f-235af7c422a2 Environmental → Ground → Non-agricultural EF 3.1 kg 2
faf14153-1e17-402c-88bb-ca3bad2facff Environmental → Ground → Unknown EF 3.1 kg 2
042c5c92-5eae-4e1c-abd0-cef36dc0be02 Environmental → Water → Long-term EF 3.1 kg 0
969a8475-cbae-4373-ba4a-7b3eaa893a89 Environmental → Water → Ocean EF 3.1 kg 2
3eb36899-d400-4513-9c33-4d46d8b3e295 Environmental → Water → Surface water EF 3.1 kg 2
63aceeda-21e4-44f7-bd9d-5d94c4acb365 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-19abd0d3d775a93c",
  "prefLabel": [
    {
      "@value": "3-butenenitrile, 2-benzyl-2-methyl-",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Benzyl-2-methyl-3-butenenitrile",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methyl-2-(phenylmethyl)-3-butenenitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenepropanenitrile, α-ethenyl-α-methyl-",
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      "@value": "Citrowanil B",
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    },
    {
      "@value": "α-Ethenyl-α-methylbenzenepropanenitrile",
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    "https://w3id.org/chemrof/monoisotopic_mass": {
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  },
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}

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