Pinonic acid

HCID 10130

Notes Reactions

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Basic information

CAS: 17879-35-5
Standard SMILES: CC(=O)C1CC(CC(=O)O)C1(C)C
InChIKey: SIZDUQQDBXJXLQ-UHFFFAOYSA-N
Molecular formula: C10H16O3
Average molar mass: 184.23 g/mol
Monoisotopic mass: 184.10994437

Names & identifiers

Preferred name: Pinonic acid
IUPAC: 2-(3-acetyl-2,2-dimethylcyclobutyl)acetic acid
English name: Pinonic acid
Molecular formula: C10H16O3
Molecular weight: 184.23

Names & synonyms

Pinonic acid473-72-32-(3-acetyl-2,2-dimethylcyclobutyl)acetic acidCyclobutaneacetic acid, 3-acetyl-2,2-dimethyl-EINECS 207-471-3AI3-191903-ACETYL-2,2-DIMETHYLCYCLOBUTANEACETIC ACIDDTXSID60874123RefChem:174352DTXCID401012256SIZDUQQDBXJXLQ-SFYZADRCSA-N61826-55-9

Show more names

PinonicaciAKOS BB-9735PINONIC ACID(P)CIS-PINONIC ACIDPINONIC ACID, Cis-LABOTEST-BB LT00012631SIZDUQQDBXJXLQ-UHFFFAOYSA-N3-acetyl-2,2-dimethylcyclobutaneaceticacid3-acetyl-2,2-dimethyl-cyclobutaneaceticaci

NSC2946964396-97-02-((1S,3S)-3-Acetyl-2,2-dimethylcyclobutyl)-acetic acidNSC609391NSC 29469(3-Acetyl-2,2-dimethylcyclobutyl)acetic acid2-(3-acetyl-2,2-dimethyl-cyclobutyl)acetic acidCyclobutaneacetic acid,2-dimethyl-

Database identifiers

CAS: 17879-35-5、473-72-3、61826-55-9
PubChem CID: 10130
DTXSID: DTXSID60874123
EC Number: 207-471-3
Nikkaji: J67.758B

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 243

Physicochemical properties

Melting point: 104 · 104~107℃
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: Pale Green to Light Grey
Water Solubility: 3.686 g/L · 3.686g/L(0 ºC)
Henry's Law Constant: 6.2 · 6.2×103 mol/(m3Pa) at 25℃, Wang et al. (2017)
EWG's Food Scores: 1 · 1
EPA Substance Registry System: 3 · Cyclobutaneacetic acid, 3-acetyl-2,2-dimethyl- (473-72-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesPinonic Acid is identified as a low-volatility species produced in the atmosphere when α-pinene undergoes reactions with ozone, OH radical or NO3 radical.