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Nitric Acid, Reaction Products With Cyclododecanol And Cyclododecanone, By-products From, High-boiling Fraction
| Flow Object ID | fo-bbbcb8000ead189d | ||||
|---|---|---|---|---|---|
| Type | Consensus | ||||
| prefLabel |
|
||||
| CAS Numbers | 72162-23-3 | ||||
| EC Numbers | 276-431-5 | ||||
| Changes Applied | 13 |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
IAHSWKJEVNWSOQ-UHFFFAOYSA-N, UZBYPWNLBMIQCC-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C12H24O.C12H22O.HNO3/c2*13-12-10-8-6-4-2-1-3-5-7-9-11-12;2-1(3)4/h12-13H,1-11H2;1-11H2;(H,2,3,4), InChI=1S/C14H28O2/c1-5-6-7-8-9-10-14(4)15-11-13(2,3)12-16-14/h5-12H2,1-4H3
|
| IUPAC name |
2-heptyl-2,5,5-trimethyl-1,3-dioxane, cyclododecanol;cyclododecanone;nitric acid
|
| Molecular formula |
C14H28O2, C24H47NO5
|
| SMILES |
C1CCCCCC(CCCCC1)O.C1CCCCCC(=O)CCCCC1.[N+](=O)(O)[O-], CCCCCCCC1(OCC(CO1)(C)C)C
|
References
- https://commonchemistry.cas.org/detail?cas_rn=127153-83-7
- https://commonchemistry.cas.org/detail?cas_rn=72162-23-3
- https://comptox.epa.gov/dashboard/DTXSID70286516
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=46302
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=58668
- https://pubchem.ncbi.nlm.nih.gov/compound/160066
- https://pubchem.ncbi.nlm.nih.gov/compound/240226
- https://www.wikidata.org/wiki/Q82022275
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
4624aabf… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 4 | 1 |
fdd90953… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 1 |
6ac73b66… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 4 | 1 |
b27f1613… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 4 | 1 |
a659fab4… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 1 |
f80b183c… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 1 |
dbd7948f… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 4 | 1 |
9427d209… |
EF 3.1 | kg | Environmental → Ground → Unknown | 4 | 1 |
124a8660… |
EF 3.1 | kg | Environmental → Water → Ocean | 4 | 1 |
5eb4ad89… |
EF 3.1 | kg | Environmental → Water → Surface water | 4 | 1 |
71f16fe7… |
EF 3.1 | kg | Environmental → Water → Unknown | 4 | 1 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
124a8660… |
cas_match_labels |
— |
{"72162-23-3":"exactMatch"} |
group_key=nitricacid,reactionproductswithcyclododecanolandcyclododecanone,by-productsfrom,high-boilingfraction||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'72162-23-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-bbbcb8000ead189d: {'72162-23-3': 'exactMatch'} |
4624aabf… |
cas_match_labels |
— |
{"72162-23-3":"exactMatch"} |
group_key=nitricacid,reactionproductswithcyclododecanolandcyclododecanone,by-productsfrom,high-boilingfraction||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'72162-23-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-bbbcb8000ead189d: {'72162-23-3': 'exactMatch'} |
5eb4ad89… |
cas_match_labels |
— |
{"72162-23-3":"exactMatch"} |
group_key=nitricacid,reactionproductswithcyclododecanolandcyclododecanone,by-productsfrom,high-boilingfraction||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'72162-23-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-bbbcb8000ead189d: {'72162-23-3': 'exactMatch'} |
6ac73b66… |
cas_match_labels |
— |
{"72162-23-3":"exactMatch"} |
group_key=nitricacid,reactionproductswithcyclododecanolandcyclododecanone,by-productsfrom,high-boilingfraction||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'72162-23-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-bbbcb8000ead189d: {'72162-23-3': 'exactMatch'} |
71f16fe7… |
cas_match_labels |
— |
{"72162-23-3":"exactMatch"} |
group_key=nitricacid,reactionproductswithcyclododecanolandcyclododecanone,by-productsfrom,high-boilingfraction||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'72162-23-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-bbbcb8000ead189d: {'72162-23-3': 'exactMatch'} |
9427d209… |
cas_match_labels |
— |
{"72162-23-3":"exactMatch"} |
group_key=nitricacid,reactionproductswithcyclododecanolandcyclododecanone,by-productsfrom,high-boilingfraction||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'72162-23-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-bbbcb8000ead189d: {'72162-23-3': 'exactMatch'} |
a55266f0… |
cas_match_labels |
— |
{"72162-23-3":"exactMatch"} |
group_key=nitricacid,reactionproductswithcyclododecanolandcyclododecanone,by-productsfrom,high-boilingfraction||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'72162-23-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-bbbcb8000ead189d: {'72162-23-3': 'exactMatch'} |
a659fab4… |
cas_match_labels |
— |
{"72162-23-3":"exactMatch"} |
group_key=nitricacid,reactionproductswithcyclododecanolandcyclododecanone,by-productsfrom,high-boilingfraction||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'72162-23-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-bbbcb8000ead189d: {'72162-23-3': 'exactMatch'} |
b27f1613… |
cas_match_labels |
— |
{"72162-23-3":"exactMatch"} |
group_key=nitricacid,reactionproductswithcyclododecanolandcyclododecanone,by-productsfrom,high-boilingfraction||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'72162-23-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-bbbcb8000ead189d: {'72162-23-3': 'exactMatch'} |
db03a158… |
cas_match_labels |
— |
{"72162-23-3":"exactMatch"} |
group_key=nitricacid,reactionproductswithcyclododecanolandcyclododecanone,by-productsfrom,high-boilingfraction||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'72162-23-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-bbbcb8000ead189d: {'72162-23-3': 'exactMatch'} |
dbd7948f… |
cas_match_labels |
— |
{"72162-23-3":"exactMatch"} |
group_key=nitricacid,reactionproductswithcyclododecanolandcyclododecanone,by-productsfrom,high-boilingfraction||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'72162-23-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-bbbcb8000ead189d: {'72162-23-3': 'exactMatch'} |
f80b183c… |
cas_match_labels |
— |
{"72162-23-3":"exactMatch"} |
group_key=nitricacid,reactionproductswithcyclododecanolandcyclododecanone,by-productsfrom,high-boilingfraction||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'72162-23-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-bbbcb8000ead189d: {'72162-23-3': 'exactMatch'} |
fdd90953… |
cas_match_labels |
— |
{"72162-23-3":"exactMatch"} |
group_key=nitricacid,reactionproductswithcyclododecanolandcyclododecanone,by-productsfrom,high-boilingfraction||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'72162-23-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-bbbcb8000ead189d: {'72162-23-3': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-bbbcb8000ead189d",
"prefLabel": [
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"@language": "en",
"@lang": "en",
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],
"altLabel": [],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C14H28O2",
"C24H47NO5"
],
"rdfs:label": "Molecular formula",
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"https://w3id.org/chemrof/inchi2d_key_string": {
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"IAHSWKJEVNWSOQ-UHFFFAOYSA-N",
"UZBYPWNLBMIQCC-UHFFFAOYSA-N"
],
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},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"C1CCCCCC(CCCCC1)O.C1CCCCCC(=O)CCCCC1.[N+](=O)(O)[O-]",
"CCCCCCCC1(OCC(CO1)(C)C)C"
],
"rdfs:label": "SMILES",
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"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C12H24O.C12H22O.HNO3/c2*13-12-10-8-6-4-2-1-3-5-7-9-11-12;2-1(3)4/h12-13H,1-11H2;1-11H2;(H,2,3,4)",
"InChI=1S/C14H28O2/c1-5-6-7-8-9-10-14(4)15-11-13(2,3)12-16-14/h5-12H2,1-4H3"
],
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"prov:wasDerivedFrom": "pubchem.props.InChI"
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"2-heptyl-2,5,5-trimethyl-1,3-dioxane",
"cyclododecanol;cyclododecanone;nitric acid"
],
"rdfs:label": "IUPAC name",
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"created_from": {
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"seed_uuid": "124a8660-c232-4caf-85a5-22955e5a0672",
"seed_source": "EF 3.1"
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