Basic information
- CAS
45019-28-1- Standard SMILES
CCCCCC(C)CCC(=O)O- InChIKey
WQTZCQIRCYSUBQ-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Overview
4-Methylnonanoic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 4-Methylnonanoic acid
- IUPAC
- 4-methylnonanoic acid
- English name
- 4-Methylnonanoic acid
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
4-Methylnonanoic acid45019-28-1Nonanoic acid, 4-methyl-4-Methylpelargonic acid4-methyl nonanoic acidFEMA No. 3574Methylpelargonic acidEINECS 256-180-8UNII-5BKU622F1K5BKU622F1KAI3-30047DTXSID80866121
Show more names
FEMA 3574FEMA NUMBER 35744-methyl-nonanoicaci4-Methylnonan-1-sure4-methylpelonaic acid
4-METHYLNONANOIC ACID [FHFI]RefChem:99904DTXCID40814446(+-)-4-METHYLNONANOIC ACID4-METHYLNONANOIC ACID, (+-)-256-180-8WQTZCQIRCYSUBQ-UHFFFAOYSA-NMFCD00051789
Database identifiers
- CAS
45019-28-1- PubChem CID
- 62003
- DTXSID
DTXSID80866121- ChEBI
CHEBI:179535- UNII
- 5BKU622F1K
- EC Number
- 256-180-8
- Nikkaji
- J319.941J
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (4-Methylnonanoic acid) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.900-0.909 (20 °C/20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water
(in ethanol)
Boiling Point
292.00 to 293.00 °C. @ 760.00 mm Hg
292-293 °C
Refractive Index1.433-1.44
Physical Descriptioncolourless to pale yellow liquid with a costus, animal odour
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
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1447) of reports.
Warning
H315 (91.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1447 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Nonanoic acid, 4-methyl-
Regulation (EC) No 1831/2003 (amended)
Nonanoic acid, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (91.4%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG 2
- hs_code
- 2915.90.1800
- risk_code
- 34-43-52/53
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationNonanoic acid, 4-methyl-: ACTIVE
Applications
OccurrenceReported found in cooked mutton fat, romano cheese, sheep and goat cheese and raw and cooked mutton
Usesflavors and fragrances
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
1 records
Compound notes
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