Butylmalonic acid

HCID 10801

Notes Reactions

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Basic information

CAS: 534-59-8
Standard SMILES: CCCCC(C(=O)O)C(=O)O
InChIKey: MCRZWYDXIGCFKO-UHFFFAOYSA-N
Molecular formula: C7H12O4
Average molar mass: 160.17 g/mol
Monoisotopic mass: 160.07355886

Names & identifiers

Preferred name: Butylmalonic acid
IUPAC: 2-butylpropanedioic acid
English name: Butylmalonic acid
Molecular formula: C7H12O4
Molecular weight: 160.17

Names & synonyms

Butylmalonic acid2-Butylmalonic acid534-59-8n-Butylmalonic acid1,1-Pentanedicarboxylic acidPropanedioic acid, butyl-2-n-Butylmalonic acidMalonic acid, butyl-alpha-Carboxycaproic acidNSC-7914X9O8XSJ0ERefChem:829441

Show more names

ButylmalonicButyl manonic acidRARECHEM DK HD C014

208-602-72-butylpropanedioic acidButylmalonate2-ButylmalonatePentanedicarboxylic acid2-n-ButylmalonateMFCD00002673n-Butyl malonate

Database identifiers

CAS: 534-59-8、5917-45-3
PubChem CID: 10801
DTXSID: DTXSID10870594
UNII: 4X9O8XSJ0E
EC Number: 208-602-7
Nikkaji: J6.340A

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 11
Formal charge: 0
Complexity: 139

Physicochemical properties

Melting point: 105 · 105-107 °C (lit.)
Boiling point: 328.8 °C · 328.8°C (rough estimate)
Density: 1.3681 · 1.3681 (rough estimate)
refractive index: 1.4344 · 1.4344 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: pK (5°): 2.96
color: White to Almost white
Water Solubility: 438 g/L · 438g/L(25 ºC)
Merck: 14 · 14,1576
InChI: 1S/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKey: MCRZWYDXIGCFKO-UHFFFAOYSA-N
SMILES: CCCCC(C(O)=O)C(O)=O
CAS DataBase Reference: 534 · 534-59-8(CAS DataBase Reference)
FDA UNII: 4 X9O8XSJ0E · 4X9O8XSJ0E
NIST Chemistry Reference: Butylmalonic acid(534-59-8)
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 2917.19 · 2917.19.7050
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.