← Back to consensus flow objects
3,5-dimethylbenzoyl Chloride
| Flow Object ID | fo-fdb57adaeaf1361b | ||||||
|---|---|---|---|---|---|---|---|
| Type | Consensus | ||||||
| prefLabel |
|
||||||
| Alt Labels |
|
||||||
| CAS Numbers | 6613-44-1 | ||||||
| EC Numbers | 413-010-9 | ||||||
| Changes Applied | 26 |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
BJEXWJSWDHTAHH-UHFFFAOYSA-N, ZJIOBDJEKDUUCI-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C12H22O4/c1-9(2,13)11(5,15)7-8-12(6,16)10(3,4)14/h13-16H,1-6H3, InChI=1S/C9H9ClO/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
|
| IUPAC name |
2,3,6,7-tetramethyl-4-octyne-2,3,6,7-tetrol, 2,3,6,7-tetramethyloct-4-yne-2,3,6,7-tetrol, 3,5-dimethylbenzoyl chloride
|
| Molecular formula |
C12H22O4, C9H9ClO
|
| SMILES |
CC(C)(C(C)(C#CC(C)(C(C)(C)O)O)O)O, CC1=CC(=CC(=C1)C(=O)Cl)C
|
References
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J421.824H
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J803.590C
- https://chem.echa.europa.eu/100.101.228
- https://chem.echa.europa.eu/100.166.635
- https://commonchemistry.cas.org/detail?cas_rn=6613-44-1
- https://comptox.epa.gov/dashboard/DTXSID20279832
- https://comptox.epa.gov/dashboard/DTXSID4064420
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=14262
- https://pubchem.ncbi.nlm.nih.gov/compound/225153
- https://pubchem.ncbi.nlm.nih.gov/compound/81088
- https://www.wikidata.org/wiki/Q72469453
- https://www.wikidata.org/wiki/Q82012699
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
bf5bd26a… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 4 | 2 |
f1f9ed03… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
70820a29… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 4 | 2 |
bb63c3fe… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 4 | 2 |
2270d781… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
b1ad7d3f… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
8ba21b2c… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 4 | 2 |
02b585fc… |
EF 3.1 | kg | Environmental → Ground → Unknown | 4 | 2 |
77f23371… |
EF 3.1 | kg | Environmental → Water → Ocean | 4 | 2 |
e59aa578… |
EF 3.1 | kg | Environmental → Water → Surface water | 4 | 2 |
1f427230… |
EF 3.1 | kg | Environmental → Water → Unknown | 4 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
02b585fc… |
altLabel |
— |
[{"@value":"Benzoyl chloride, 3,5-dimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:6613-44-1","https://commonchemistry.cas.org/detail?cas_rn=6613-44-1"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; cas=6613-44-1; added Common Chemistry CAS names as altLabel: Benzoyl chloride, 3,5-dimethyl-; object_uuid=fo-fdb57adaeaf1361b |
02b585fc… |
cas_match_labels |
— |
{"6613-44-1":"exactMatch"} |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'6613-44-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fdb57adaeaf1361b: {'6613-44-1': 'exactMatch'} |
0826f6ff… |
altLabel |
— |
[{"@value":"Benzoyl chloride, 3,5-dimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:6613-44-1","https://commonchemistry.cas.org/detail?cas_rn=6613-44-1"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; cas=6613-44-1; added Common Chemistry CAS names as altLabel: Benzoyl chloride, 3,5-dimethyl-; object_uuid=fo-fdb57adaeaf1361b |
0826f6ff… |
cas_match_labels |
— |
{"6613-44-1":"exactMatch"} |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'6613-44-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fdb57adaeaf1361b: {'6613-44-1': 'exactMatch'} |
1f427230… |
altLabel |
— |
[{"@value":"Benzoyl chloride, 3,5-dimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:6613-44-1","https://commonchemistry.cas.org/detail?cas_rn=6613-44-1"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; cas=6613-44-1; added Common Chemistry CAS names as altLabel: Benzoyl chloride, 3,5-dimethyl-; object_uuid=fo-fdb57adaeaf1361b |
1f427230… |
cas_match_labels |
— |
{"6613-44-1":"exactMatch"} |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'6613-44-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fdb57adaeaf1361b: {'6613-44-1': 'exactMatch'} |
2270d781… |
altLabel |
— |
[{"@value":"Benzoyl chloride, 3,5-dimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:6613-44-1","https://commonchemistry.cas.org/detail?cas_rn=6613-44-1"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; cas=6613-44-1; added Common Chemistry CAS names as altLabel: Benzoyl chloride, 3,5-dimethyl-; object_uuid=fo-fdb57adaeaf1361b |
2270d781… |
cas_match_labels |
— |
{"6613-44-1":"exactMatch"} |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'6613-44-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fdb57adaeaf1361b: {'6613-44-1': 'exactMatch'} |
26540d30… |
altLabel |
— |
[{"@value":"Benzoyl chloride, 3,5-dimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:6613-44-1","https://commonchemistry.cas.org/detail?cas_rn=6613-44-1"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; cas=6613-44-1; added Common Chemistry CAS names as altLabel: Benzoyl chloride, 3,5-dimethyl-; object_uuid=fo-fdb57adaeaf1361b |
26540d30… |
cas_match_labels |
— |
{"6613-44-1":"exactMatch"} |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'6613-44-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fdb57adaeaf1361b: {'6613-44-1': 'exactMatch'} |
70820a29… |
altLabel |
— |
[{"@value":"Benzoyl chloride, 3,5-dimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:6613-44-1","https://commonchemistry.cas.org/detail?cas_rn=6613-44-1"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; cas=6613-44-1; added Common Chemistry CAS names as altLabel: Benzoyl chloride, 3,5-dimethyl-; object_uuid=fo-fdb57adaeaf1361b |
70820a29… |
cas_match_labels |
— |
{"6613-44-1":"exactMatch"} |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'6613-44-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fdb57adaeaf1361b: {'6613-44-1': 'exactMatch'} |
77f23371… |
altLabel |
— |
[{"@value":"Benzoyl chloride, 3,5-dimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:6613-44-1","https://commonchemistry.cas.org/detail?cas_rn=6613-44-1"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; cas=6613-44-1; added Common Chemistry CAS names as altLabel: Benzoyl chloride, 3,5-dimethyl-; object_uuid=fo-fdb57adaeaf1361b |
77f23371… |
cas_match_labels |
— |
{"6613-44-1":"exactMatch"} |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'6613-44-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fdb57adaeaf1361b: {'6613-44-1': 'exactMatch'} |
8ba21b2c… |
altLabel |
— |
[{"@value":"Benzoyl chloride, 3,5-dimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:6613-44-1","https://commonchemistry.cas.org/detail?cas_rn=6613-44-1"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; cas=6613-44-1; added Common Chemistry CAS names as altLabel: Benzoyl chloride, 3,5-dimethyl-; object_uuid=fo-fdb57adaeaf1361b |
8ba21b2c… |
cas_match_labels |
— |
{"6613-44-1":"exactMatch"} |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'6613-44-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fdb57adaeaf1361b: {'6613-44-1': 'exactMatch'} |
b1ad7d3f… |
altLabel |
— |
[{"@value":"Benzoyl chloride, 3,5-dimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:6613-44-1","https://commonchemistry.cas.org/detail?cas_rn=6613-44-1"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; cas=6613-44-1; added Common Chemistry CAS names as altLabel: Benzoyl chloride, 3,5-dimethyl-; object_uuid=fo-fdb57adaeaf1361b |
b1ad7d3f… |
cas_match_labels |
— |
{"6613-44-1":"exactMatch"} |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'6613-44-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fdb57adaeaf1361b: {'6613-44-1': 'exactMatch'} |
bb63c3fe… |
altLabel |
— |
[{"@value":"Benzoyl chloride, 3,5-dimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:6613-44-1","https://commonchemistry.cas.org/detail?cas_rn=6613-44-1"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; cas=6613-44-1; added Common Chemistry CAS names as altLabel: Benzoyl chloride, 3,5-dimethyl-; object_uuid=fo-fdb57adaeaf1361b |
bb63c3fe… |
cas_match_labels |
— |
{"6613-44-1":"exactMatch"} |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'6613-44-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fdb57adaeaf1361b: {'6613-44-1': 'exactMatch'} |
bf5bd26a… |
altLabel |
— |
[{"@value":"Benzoyl chloride, 3,5-dimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:6613-44-1","https://commonchemistry.cas.org/detail?cas_rn=6613-44-1"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; cas=6613-44-1; added Common Chemistry CAS names as altLabel: Benzoyl chloride, 3,5-dimethyl-; object_uuid=fo-fdb57adaeaf1361b |
bf5bd26a… |
cas_match_labels |
— |
{"6613-44-1":"exactMatch"} |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'6613-44-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fdb57adaeaf1361b: {'6613-44-1': 'exactMatch'} |
e59aa578… |
altLabel |
— |
[{"@value":"Benzoyl chloride, 3,5-dimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:6613-44-1","https://commonchemistry.cas.org/detail?cas_rn=6613-44-1"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; cas=6613-44-1; added Common Chemistry CAS names as altLabel: Benzoyl chloride, 3,5-dimethyl-; object_uuid=fo-fdb57adaeaf1361b |
e59aa578… |
cas_match_labels |
— |
{"6613-44-1":"exactMatch"} |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'6613-44-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fdb57adaeaf1361b: {'6613-44-1': 'exactMatch'} |
f1f9ed03… |
altLabel |
— |
[{"@value":"Benzoyl chloride, 3,5-dimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:6613-44-1","https://commonchemistry.cas.org/detail?cas_rn=6613-44-1"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; cas=6613-44-1; added Common Chemistry CAS names as altLabel: Benzoyl chloride, 3,5-dimethyl-; object_uuid=fo-fdb57adaeaf1361b |
f1f9ed03… |
cas_match_labels |
— |
{"6613-44-1":"exactMatch"} |
group_key=3,5-dimethylbenzoylchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'6613-44-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fdb57adaeaf1361b: {'6613-44-1': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-fdb57adaeaf1361b",
"prefLabel": [
{
"@value": "3,5-dimethylbenzoyl Chloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "prefLabel"
}
}
],
"altLabel": [
{
"@value": "Benzoyl chloride, 3,5-dimethyl-",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "altLabel"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C12H22O4",
"C9H9ClO"
],
"rdfs:label": "Molecular formula",
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},
"https://w3id.org/chemrof/inchi2d_key_string": {
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"@value": [
"BJEXWJSWDHTAHH-UHFFFAOYSA-N",
"ZJIOBDJEKDUUCI-UHFFFAOYSA-N"
],
"rdfs:label": "InChIKey",
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},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CC(C)(C(C)(C#CC(C)(C(C)(C)O)O)O)O",
"CC1=CC(=CC(=C1)C(=O)Cl)C"
],
"rdfs:label": "SMILES",
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"prov:wasDerivedFrom": "pubchem.props.SMILES"
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},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C12H22O4/c1-9(2,13)11(5,15)7-8-12(6,16)10(3,4)14/h13-16H,1-6H3",
"InChI=1S/C9H9ClO/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3"
],
"rdfs:label": "InChI",
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"prov:wasDerivedFrom": "pubchem.props.InChI"
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},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"2,3,6,7-tetramethyl-4-octyne-2,3,6,7-tetrol",
"2,3,6,7-tetramethyloct-4-yne-2,3,6,7-tetrol",
"3,5-dimethylbenzoyl chloride"
],
"rdfs:label": "IUPAC name",
"provenance": {
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