Basic information
- CAS
1330-19-4- Standard SMILES
CC(C)CCCC(=O)O- InChIKey
MHPUGCYGQWGLJL-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Overview
5-methyl-hexanoic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 5-Methylhexanoic acid
- IUPAC
- 5-methylhexanoic acid
- English name
- 5-Methylhexanoic acid
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
5-METHYLHEXANOIC ACID628-46-6Isoenanthic acid5-Methylcaproic acidIsoamylacetic acidHexanoic acid, 5-methyl-5-Methyl hexanoic acidIsovenanthic acid5-methyl-hexanoic acid5-Methylhexylic acidFEMA No. 3572N1AK4X34C2
Show more names
FEMA 3572Zinc01587816isoenanthicacidsoheptylic acidFEMA NUMBER 3572isoheptylic acid5-methylhexylicacidIsoamylaceric acid
DTXSID8044252NSC-1075DTXCID6024252RefChem:103197613-089-1Isoheptanoic acid1330-19-45-METHYLHEXANOICACID
Database identifiers
- CAS
1330-19-4、628-46-6- PubChem CID
- 12344
- DTXSID
DTXSID8044252- ChEMBL
CHEMBL3182412- ChEBI
CHEBI:179997- UNII
- N1AK4X34C2
- EC Number
- 215-534-1、613-089-1
- Nikkaji
- J95.660K
Properties
Computed structural properties
- XLogP
- 2.2
- 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
- 86.9
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.912 (24 °C)
Flavoring AgentsEU Flavoring substances
Solubility
soluble in water; miscible with fat
(in ethanol)
Boiling Point216 °C
Melting Point< -25 °C
Refractive Index1.422
Physical Description
Liquid
liquid with a cheese fermented odour
Collision Cross Section136.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8044252]
Physicochemical properties
- Melting point
- -55.77 °C · -55.77°C (estimate)
- Boiling point
- 216 °C · 216°C
- Density
- 0 · 0,91 g/cm3
- FEMA
- 3572 · 3572 | 5-METHYLHEXANOIC ACID
- FLAVIS Number
- 8.061 · 08.061 | 5-Methylhexanoic acid
- refractive index
- 1.422 · 1.4220
- Flash point
- 100 °C · >100°C
- form
- liquid
- pka
- 4.78 · 4.78±0.10(Predicted)
- Odor
- 10 % · at 10.00 % in propylene glycol. fatty cheese oily fruity
- Odor Type
- fatty
- Water Solubility
- Slightly soluble in water.
- JECFA Number
- 266 · 266
- InChI
- 1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
- InChIKey
- MHPUGCYGQWGLJL-UHFFFAOYSA-N
- SMILES
- CC(C)CCCC(O)=O
- LogP
- 2.19 · 2.19
- CAS DataBase Reference
- 628 · 628-46-6(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 5 · 5-METHYLHEXANOIC ACID
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 AK4X34C2 · N1AK4X34C2
- EPA Substance Registry System
- 5 · Hexanoic acid, 5-methyl- (628-46-6)
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H318
- Precautionary statements
- 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
- 34 · 34-41
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3265 · 3265
- WGK Germany
- 3 · WGK 3
- RTECS
- 8400900 · MO8400900
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 2915907098 · 2915907098
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 1 · Eye Dam. 1
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.
Danger
H314 (12.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Hexanoic acid, 5-methyl-
Chemical: Isoheptanoic acid
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Isoheptanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hexanoic acid, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Isoheptanoic acid: Human health tier I assessment
Hazard Classes and CategoriesSkin Corr. 1B (12.5%)
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- rtecs
- MO8400900
- ridadr
- 3265
- hs_code
- 2915907098
- risk_code
- 34-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- 8
- Storage Class
- 10 - Combustible liquids
- packing_group
- II
- Hazard statements
- H314-H318
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Eye Dam. 1
- Precautionary statements
- P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationHexanoic acid, 5-methyl-: ACTIVE
Applications
Description5-Methylhexanoic acid has a fermented cheese odor.
OccurrenceReported found in heated pork, strawberry, tea, mango and babaco fruit (Carica pentagona Heilborn)
UsesIon-exclusion chromatographic separations of C1-C6 aliphatic carboxylic acids on a sulfonated styrene-divinylbenzene co-polymer resin column, high sensitive conductimetric detection is achieved with 5-methylhexanoic acid as eluent.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers64 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
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TCI Chemicals (India) Pvt. Ltd.[email protected]
Aladdin Scientific[email protected]
Additional notes
DefinitionChEBI: 5-methyl-hexanoic acid is a medium-chain fatty acid.
Related reactions
24 records
Compound notes
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