4,4-Dimethylpentanoic acid

HCID 14237

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1118-47-4
Standard SMILES: CC(C)(C)CCC(=O)O
InChIKey: HMMSZUQCCUWXRA-UHFFFAOYSA-N
Molecular formula: C7H14O2
Average molar mass: 130.18 g/mol
Monoisotopic mass: 130.09937969

Names & identifiers

Preferred name: 4,4-Dimethylpentanoic acid
IUPAC: 4,4-dimethylpentanoic acid
English name: 4,4-DIMETHYLPENTANOIC ACID
Molecular formula: C7H14O2
Molecular weight: 130.18

Names & synonyms

4,4-dimethylpentanoic acid1118-47-4Pentanoic acid, 4,4-dimethyl-DTXSID30880579RefChem:507455DTXCID309844827-415-7Neoheptanoic acid4,4-dimethyl valeric acid4,4-dimethyl-pentanoic acidMFCD001016134,4-DIMETHYLVALERIC ACID

Show more names

4,4-dimethylpentanoic acid(SALTDATA: FREE)

NSC-654544,4-DIMETHYLPENTANOICACIDC6-8-Neocarboxylic acidsJN8N5LSU6JNCIOpen2_0029644,4-dimethyl pentanoic acidSCHEMBL120318SCHEMBL277520

Database identifiers

CAS: 1118-47-4、33113-10-9、95823-36-2
PubChem CID: 14237
DTXSID: DTXSID30880579
ChEMBL: CHEMBL4873436
ChEBI: CHEBI:180005
UNII: JN8N5LSU6J
EC Number: 827-415-7
Nikkaji: J421.561C

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 100

Physicochemical properties

Melting point: 81.5 · 81.5-82 °C
Boiling point: 210.1 °C · 210.1°C (estimate)
Density: 0.9221 · 0.9221 (rough estimate)
refractive index: 1.4078 · 1.4078 (estimate)
storage temp.: Store at room temperature
pka: 1 · pK1:4.79 (18°C)
form: liquid
color: Clear, colourless
InChI: InChI=1S/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKey: HMMSZUQCCUWXRA-UHFFFAOYSA-N
SMILES: C(O)(=O)CCC(C)(C)C
EPA Substance Registry System: 4 · 4,4-Dimethylpentanoic acid (1118-47-4)
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 26 · 26
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 2915907098 · 2915907098

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (40%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (60%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (60%)；Eye Dam. 1 (40%)；Eye Irrit. 2 (60%)；STOT SE 3 (60%)

Safety data

tsca: TSCA listed
hs_code: 2915907098
risk_code: 36
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 26
hazard_class: IRRITANT
Hazard statements: H315-H318-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501