Pivalic acid

Details

• Internal ID: 01b040d6-03ad-4e7f-9104-b6db235ac4ef
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: 2,2-dimethylpropanoic acid
• SMILES (Canonical): CC(C)(C)C(=O)O
• SMILES (Isomeric): CC(C)(C)C(=O)O
• InChI: InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
• InChI Key: IUGYQRQAERSCNH-UHFFFAOYSA-N
• Popularity: 1,349 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀O₂
• Molecular Weight: 102.13 g/mol
• Exact Mass: 102.068079557 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.50

Synonyms

• 75-98-9
• Trimethylacetic acid
• 2,2-DIMETHYLPROPANOIC ACID
• Neopentanoic acid
• 2,2-Dimethylpropionic acid
• tert-Pentanoic acid
• Propanoic acid, 2,2-dimethyl-
• Versatic 5
• Kyselina pivalova
• Acetic acid, trimethyl-
• 2,2-dimethyl-propionic acid
• alpha,alpha-Dimethylpropionic acid
• Dimethylpropionic acid
• acide pivalique
• acido pivalico
• Kyselina 2,2-dimethylpropionova
• Neovaleric acid
• Propionic acid, 2,2-dimethyl-
• NSC 65449
• 2,2-dimethyl-propanoic acid
• tert-C4H9COOH
• acide 2,2-dimethylpropanoique
• DTXSID8026432
• CHEBI:45133
• 813RE8BX41
• NSC-65449
• .alpha.,.alpha.-Dimethylpropionic acid
• Kyselina pivalova [Czech]
• HSDB 5211
• EINECS 200-922-5
• BRN 0969480
• Kyselina 2,2-dimethylpropionova [Czech]
• Pivalinsaeure
• Pivalinsaure
• pivaloic acid
• UNII-813RE8BX41
• AI3-04165
• Pvalc acd
• Pivalic acid;
• PivOH
• PIV
• trimethyl acetic acid
• trimethyl-acetic acid
• Pivalic acid, 99%
• tert-Butyl carboxylic acid
• PIVALIC ACID [MI]
• EC 200-922-5
• SCHEMBL3613
• 2,2,-dimethylpropionic acid
• 2,2,2-trimethylacetic acid
• 4-02-00-00908 (Beilstein Handbook Reference)
• CHEMBL322719
• DTXCID106432
• WLN: QVX1&1&1
• Pivalic acid (ACD/Name 4.0)
• BAA18488
• CS-D1464
• NSC65449
• STR05697
• Tox21_200425
• LMFA01020073
• MFCD00004194
• 5-IODO-MONO-METHYLISOPHTHALATE
• AKOS000119013
• CAS-75-98-9
• NCGC00248606-01
• NCGC00257979-01
• BP-30032
• 2,2-DIMETHYLPROPANOIC ACID [HSDB]
• FT-0656670
• P0461
• EN300-21285
• D78007
• A838577
• Q421509
• J-523981
• F2191-0097
• InChI=1/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	82.29%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6417
• LOTUS: LTS0123133
• wikiData: Q421509