5-Methylhex-5-enoic acid
Basic information
- CAS
55170-74-6- Standard SMILES
C=C(C)CCCC(=O)O- InChIKey
HCLVGAZUVMWYLF-UHFFFAOYSA-N- Molecular formula
- C7H12O2
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.08372962
Overview
5-methyl-5-hexenoic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 5-Methylhex-5-enoic acid
- IUPAC
- 5-methylhex-5-enoic acid
- English name
- 5-Methyl-hex-5-enoic acid
- Molecular formula
- C7H12O2
- Molecular weight
- 128.17
Names & synonyms
5-methylhex-5-enoic acidRefChem:537269885-793-95-Methyl-5-hexenoic acid55170-74-6MFCD022599065-METHYL-HEX-5-ENOIC ACID5-Hexenoic acid, 5-methyl-LMFA010201175-Methyl-5-hexenoic acid #SCHEMBL1993165SCHEMBL6717956
Show more names
DTXSID90338521CHEBI:179473FCA17074AKOS006276030DA-04936CS-0235951I83938EN300-1657497
Database identifiers
- CAS
55170-74-6- PubChem CID
- 549600
- DTXSID
DTXSID90338521- ChEBI
CHEBI:179473- EC Number
- 885-793-9
- Nikkaji
- J129.394J
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 116
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Physicochemical properties
- Boiling point
- 107 · 107-109 °C(Press: 11 Torr)
- Density
- 0.9507 g/cm3 · 0.9507 g/cm3(Temp: 21 °C)
- pka
- 4.77 · 4.77±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2922498590 · 2922498590
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
- hs_code
- 2922498590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Additional notes
DefinitionChEBI: 5-methyl-5-hexenoic acid is a medium-chain fatty acid.
Suppliers
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Related reactions
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Compound notes
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