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Isobutyric Acid, Monoester With 2,2,4-trimethylpentane-1,3-diol

UUID 0c819416-49fd-420f-958b-339d3da530b4
Deprecated yes
Replaced By a7b67f92-8808-4e77-ac37-67df70b28e7b
Flow Object IDfo-56c0c46e7659aecb
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 25265-77-4
EC Numbers 246-771-9
prefLabel
Language Value Provenance
en Isobutyric Acid, Monoester With 2,2,4-trimethylpentane-1,3-diol
altLabel ⓘ
Language Value Provenance
en 2,2,4-Trimethyl-1,3-pentanediol 2-methylpropanoic acid monoester
en 2,2,4-Trimethyl-1,3-pentanediol mono(2-methylpropanoate)
en 2,2,4-Trimethyl-1,3-pentanediol monoisobutylate
en 2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate
en AD 82
en Alcohol ester 12
en C 12
en CS 12
en Chissocizer CS 12
en DN 12
en Ester 12
en G 12
en GRSHY 1800
en Haltanol
en Isobutyraldehyde Tishchenko trimer
en Isobutyric acid, ester with 2,2,4-trimethyl-1,3-pentanediol
en J 1902
en LD 506
en NX 795
en Nexcoat NX 795
en Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol
en RTC 12
en Ruanta C 12
en T 112
en T 112 (ester)
en Texanol
en Texanol AD 82
en Texanol Ester Alcohol
en Ucar Filmer IBT
en XS 12
References
Shared Properties
Predicate Value
InChIKey DAFHKNAQFPVRKR-UHFFFAOYSA-N, NDEMTTVWCLWAQG-UHFFFAOYSA-N, OMIPYZUJVKWOLI-UHFFFAOYSA-N, VPJOGDPLXNTKAZ-UHFFFAOYSA-N
InChI InChI=1S/2C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4;1-8(2)10(12(5,6)7-13)15-11(14)9(3)4/h2*8-10,13H,7H2,1-6H3, InChI=1S/C12H24O3/c1-8(2)10(12(5,6)7-13)15-11(14)9(3)4/h8-10,13H,7H2,1-6H3, InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3, InChI=1S/C8H18O2.C4H8O2/c1-6(2)7(10)8(3,4)5-9;1-3(2)4(5)6/h6-7,9-10H,5H2,1-4H3;3H,1-2H3,(H,5,6)
IUPAC name (1-hydroxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate, (1-hydroxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate;(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate, (2,2,4-trimethyl-1-oxidanyl-pentan-3-yl) 2-methylpropanoate, (2,2,4-trimethyl-1-oxidanyl-pentan-3-yl) 2-methylpropanoate;(2,2,4-trimethyl-3-oxidanyl-pentyl) 2-methylpropanoate, (2,2,4-trimethyl-3-oxidanyl-pentyl) 2-methylpropanoate, (3-hydroxy-1-isopropyl-2,2-dimethyl-propyl) 2-methylpropanoate, (3-hydroxy-1-isopropyl-2,2-dimethyl-propyl) 2-methylpropanoate;(3-hydroxy-2,2,4-trimethyl-pentyl) 2-methylpropanoate, (3-hydroxy-2,2,4-trimethyl-pentyl) 2-methylpropanoate, (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate, 2-methylpropanoic acid (1-hydroxy-2,2,4-trimethylpentan-3-yl) ester, 2-methylpropanoic acid (1-hydroxy-2,2,4-trimethylpentan-3-yl) ester;2-methylpropanoic acid (3-hydroxy-2,2,4-trimethylpentyl) ester, 2-methylpropanoic acid (3-hydroxy-2,2,4-trimethylpentyl) ester, 2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol, 2-methylpropionic acid (3-hydroxy-1-isopropyl-2,2-dimethyl-propyl) ester, 2-methylpropionic acid (3-hydroxy-1-isopropyl-2,2-dimethyl-propyl) ester;2-methylpropionic acid (3-hydroxy-2,2,4-trimethyl-pentyl) ester, 2-methylpropionic acid (3-hydroxy-2,2,4-trimethyl-pentyl) ester, isobutyric acid;2,2,4-trimethylpentane-1,3-diol
Molecular formula C12H24O3, C12H26O4, C24H48O6
SMILES CC(C)C(C(C)(C)CO)O.CC(C)C(=O)O, CC(C)C(C(C)(C)CO)OC(=O)C(C)C, CC(C)C(C(C)(C)COC(=O)C(C)C)O, CC(C)C(C(C)(C)COC(=O)C(C)C)O.CC(C)C(C(C)(C)CO)OC(=O)C(C)C

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 0c819416-49fd-420f-958b-339d3da530b4 isobutyric acid, monoester with 2,2,4-trimethylpentane-1,3-diol

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=isobutyricacid,monoesterwith2,2,4-trimethylpentane-1,3-diol||dimension=Environmental > media=Water > water_body=Unknown; cas=25265-77-4; added Common Chemistry CAS names as altLabel: 2,2,4-Trimethyl-1,3-pentanediol 2-methylpropanoic acid monoester, 2,2,4-Trimethyl-1,3-pentanediol mono(2-methylpropanoate), 2,2,4-Trimethyl-1,3-pentanediol monoisobutylate, 2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate, AD 82, Alcohol ester 12, C 12, CS 12, Chissocizer CS 12, DN 12, Ester 12, G 12, GRSHY 1800, Haltanol, Isobutyraldehyde Tishchenko trimer, Isobutyric acid, ester with 2,2,4-trimethyl-1,3-pentanediol, J 1902, LD 506, NX 795, Nexcoat NX 795, Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol, RTC 12, Ruanta C 12, T 112, T 112 (ester), Texanol, Texanol AD 82, Texanol Ester Alcohol, Ucar Filmer IBT, XS 12; object_uuid=fo-56c0c46e7659aecb
cas_match_labels 1 — consensus_match group_key=isobutyricacid,monoesterwith2,2,4-trimethylpentane-1,3-diol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'25265-77-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-56c0c46e7659aecb: {'25265-77-4': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '2,2,4-Trimethyl-1,3-pentanediol 2-methylpropanoic acid monoester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '2,2,4-Trimethyl-1,3-pentanediol mono(2-methylpropanoate)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '2,2,4-Trimethyl-1,3-pentanediol monoisobutylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'AD 82', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Alcohol ester 12', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'C 12', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'CS 12', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Chissocizer CS 12', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'DN 12', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Ester 12', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'G 12', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'GRSHY 1800', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Haltanol', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Isobutyraldehyde Tishchenko trimer', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Isobutyric acid, ester with 2,2,4-trimethyl-1,3-pentanediol', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'J 1902', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'LD 506', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NX 795', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Nexcoat NX 795', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'RTC 12', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Ruanta C 12', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'T 112', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'T 112 (ester)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Texanol', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Texanol AD 82', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Texanol Ester Alcohol', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Ucar Filmer IBT', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'XS 12', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25265-77-4', 'https://commonchemistry.cas.org/detail?cas_rn=25265-77-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=isobutyricacid,monoesterwith2,2,4-trimethylpentane-1,3-diol||dimension=Environmental > media=Water > water_body=Unknown; cas=25265-77-4; added Common Chemistry CAS names as altLabel: 2,2,4-Trimethyl-1,3-pentanediol 2-methylpropanoic acid monoester, 2,2,4-Trimethyl-1,3-pentanediol mono(2-methylpropanoate), 2,2,4-Trimethyl-1,3-pentanediol monoisobutylate, 2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate, AD 82, Alcohol ester 12, C 12, CS 12, Chissocizer CS 12, DN 12, Ester 12, G 12, GRSHY 1800, Haltanol, Isobutyraldehyde Tishchenko trimer, Isobutyric acid, ester with 2,2,4-trimethyl-1,3-pentanediol, J 1902, LD 506, NX 795, Nexcoat NX 795, Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol, RTC 12, Ruanta C 12, T 112, T 112 (ester), Texanol, Texanol AD 82, Texanol Ester Alcohol, Ucar Filmer IBT, XS 12; object_uuid=fo-56c0c46e7659aecb
cas_match_labels None {'25265-77-4': 'exactMatch'} group_key=isobutyricacid,monoesterwith2,2,4-trimethylpentane-1,3-diol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'25265-77-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-56c0c46e7659aecb: {'25265-77-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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  "name": null,
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    "water_body": "Unknown"
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  "general_comment": null,
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  "unit": "kg",
  "lcia_methods": [],
  "source": "EF 3.1",
  "identifier": "0c819416-49fd-420f-958b-339d3da530b4",
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          "Emissions to water, unspecified (long-term)"
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  "prefLabel": [
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