3,5,5-trimethylhexanoyl Chloride

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3,5,5-trimethylhexanoyl Chloride

UUID 671aba1e-0146-4f54-bbf6-68e7b6444cd6

Flow Object ID fo-a7b015a47e338b60

Source EF 3.1

Context Environmental → Ground → Agricultural

CAS Numbers 36727-29-4

EC Numbers 253-168-4

prefLabel

Language	Value	Provenance
`en`	`3,5,5-trimethylhexanoyl Chloride`

altLabel ⓘ

Language	Value	Provenance
`en`	`2,4,4-Trimethylhexanoyl chloride`
`en`	`3,5,5-Trimethylhexanoic acid chloride`
`en`	`Hexanoyl chloride, 3,5,5-trimethyl-`
`en`	`Isononanoic acid chloride`

References

Shared Properties

Predicate	Value
InChIKey	`GEKPNPPFAYJZRD-UHFFFAOYSA-N, GXIQQLXFFZDGHO-UHFFFAOYSA-N, NHEKBXPLFJSSBZ-UHFFFAOYSA-N`
InChI	`InChI=1S/C6H6F8O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16/h15-16H,1-2H2, InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3, InChI=1S/C9H17ClO/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3`
IUPAC name	`2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol, 2,2,3,3,4,4,5,5-octakis(fluoranyl)hexane-1,6-diol, 3,5,5-trimethylhexanoyl chloride, 7-methylcaprylyl chloride, 7-methyloctanoyl chloride`
Molecular formula	`C6H6F8O2, C9H17ClO`
SMILES	`C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)O, CC(C)CCCCCC(=O)Cl, CC(CC(=O)Cl)CC(C)(C)C`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`671aba1e-0146-4f54-bbf6-68e7b6444cd6`	3,5,5-trimethylhexanoyl chloride

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	3,5,5-trimethylhexanoyl chloride	Emissions/Emissions to soil/Emissions to agricultural soil	kg	`exactMatch`	—

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field	Change Count	Latest Time	Transformers	Latest Comment
`altLabel`	1	`—`	consensus_match	group_key=3,5,5-trimethylhexanoylchloride\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=36727-29-4; added Common Chemistry CAS names as altLabel: 2,4,4-Trimethylhexanoyl chloride, 3,5,5-Trimethylhexanoic acid chloride, Hexanoyl chloride, 3,5,5-trimethyl-, Isononanoic acid chloride; object_uuid=fo-a7b015a47e338b60
`cas_match_labels`	1	`—`	consensus_match	group_key=3,5,5-trimethylhexanoylchloride\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['ec_inventory', 'pubchem']; cas_sources={'36727-29-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-a7b015a47e338b60: {'36727-29-4': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Ground
geography	Agricultural

Consensus Changes

Field	Old Value	New Value	Comment
`altLabel`	`None`	[{'@value': '2,4,4-Trimethylhexanoyl chloride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:36727-29-4', 'https://commonchemistry.cas.org/detail?cas_rn=36727-29-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3,5,5-Trimethylhexanoic acid chloride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:36727-29-4', 'https://commonchemistry.cas.org/detail?cas_rn=36727-29-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Hexanoyl chloride, 3,5,5-trimethyl-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:36727-29-4', 'https://commonchemistry.cas.org/detail?cas_rn=36727-29-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Isononanoic acid chloride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:36727-29-4', 'https://commonchemistry.cas.org/detail?cas_rn=36727-29-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=3,5,5-trimethylhexanoylchloride\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=36727-29-4; added Common Chemistry CAS names as altLabel: 2,4,4-Trimethylhexanoyl chloride, 3,5,5-Trimethylhexanoic acid chloride, Hexanoyl chloride, 3,5,5-trimethyl-, Isononanoic acid chloride; object_uuid=fo-a7b015a47e338b60
`cas_match_labels`	`None`	`{'36727-29-4': 'exactMatch'}`	group_key=3,5,5-trimethylhexanoylchloride\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['ec_inventory', 'pubchem']; cas_sources={'36727-29-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-a7b015a47e338b60: {'36727-29-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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