CAS 5636-65-7 5-Methyl-4-hexenoic acid (HCID 12425324)

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Basic information

CAS: 5636-65-7
Standard SMILES: CC(C)=CCCC(=O)O
InChIKey: YJJLHGCCADOOPZ-UHFFFAOYSA-N
Molecular formula: C7H12O2
Average molar mass: 128.17 g/mol

Names & identifiers

Preferred name: 5-Methyl-4-hexenoic acid
IUPAC: 5-methylhex-4-enoic acid
English name: 5-Methyl-4-hexenoic acid
Molecular formula: C7H12O2
Molecular weight: 128.17

Names & synonyms

5-Methylhex-4-enoic acid5636-65-75-METHYL-4-HEXENOIC ACID4-Hexenoic acid, 5-methyl-1V08PR1DQO.GAMMA.-ISOHEPTENOIC ACIDRefChem:537138GAMMA-ISOHEPTENOIC ACID857-524-5MFCD03425847prenylacetic acid5-Methylhex-4-enoicacid

Show more names

5-methyl-4-hexyleneacid

UNII-1V08PR1DQOSCHEMBL586253SCHEMBL6719863AKOS006278912AS-58280DB-196680EN300-109890F16793

Database identifiers

CAS: 5636-65-7
PubChem CID: 12425324
UNII: 1V08PR1DQO
EC Number: 857-524-5
Nikkaji: J558.386A

Properties

Computed structural properties

XLogP: 1.7
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: 121

Physicochemical properties

Melting point: -28 °C · -28°C
Boiling point: 237.28 °C · 237.28°C (estimate)
Density: 0.9862 · 0.9862
refractive index: 1.4504 · 1.4504
pka: 1 · pK1:4.8 (25°C)
InChI: InChI=1S/C7H12O2/c1-6(2)4-3-5-7(8)9/h4H,3,5H2,1-2H3,(H,8,9)
InChIKey: YJJLHGCCADOOPZ-UHFFFAOYSA-N
SMILES: C(O)(=O)CC/C=C(\C)/C
FDA UNII: 1 V08PR1DQO · 1V08PR1DQO
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P