Consensus flow list

(1r,5s)-2-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl) Ethyl Acetate

fo-0173470457218b63

Identity

Type
NeutralMolecule
CAS
35836-72-7
EC
800-940-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (1r,5s)-2-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl) Ethyl Acetate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string AWNOGHRWORTNEI-RYUDHWBXSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3/t11-,12-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C
IUPAC name chemrof:IUPAC_name Bicyclo[3.1.1]hept-2-ene-2-ethanol, 6,6-dimethyl-, 2-acetate, (1R,5S)-
Molecular formula chemrof:molecular_formula C13H20O2
Molecular mass chemrof:molecular_mass 208.301
Monoisotopic mass chemrof:monoisotopic_mass 208.14633
SMILES string chemrof:smiles_string CC(=O)OCCC1=CCC2CC1C2(C)C

Known URLs

9

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=35836-72-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.448 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.227.484 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40189368 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/F361JE87ST enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/OTX3UCY28V enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.180.867K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/929336 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q83061434 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a5740148-3f76-41e9-802f-821ddcb3082b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
f9758ef0-0068-4338-8168-f495db0938c0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
77682841-7f84-4df8-a548-a0e2bd2b7b9c Environmental → Air → Indoor EF 3.1 kg 2
bddb819d-80ae-4873-8cf6-3d7fdc95d485 Environmental → Air → Long-term EF 3.1 kg 0
bfc358c5-06d4-4c91-8e70-c7d77ec560fa Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a56f4fce-4d3e-4b3b-bd9c-3d91cb2c7b4e Environmental → Air → Unknown EF 3.1 kg 2
f6278555-0394-411f-bf4f-a31bda0b714e Environmental → Ground → Agricultural EF 3.1 kg 2
073ab2c2-4085-4bfb-8e64-6c772251c334 Environmental → Ground → Non-agricultural EF 3.1 kg 2
83004d88-d54b-40cf-80c8-5c2830b49048 Environmental → Ground → Unknown EF 3.1 kg 2
0c51d7ba-7bd9-4f5e-b8cc-db538b541991 Environmental → Water → Long-term EF 3.1 kg 0
d27fd670-e077-4291-b34d-4822ec525f3d Environmental → Water → Ocean EF 3.1 kg 2
a2b5e3ad-38a1-4bdf-8243-0dfe531ede41 Environmental → Water → Surface water EF 3.1 kg 2
b67bb697-02cc-49e1-b1b7-f3006eb7bc82 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
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