Basic information
- Standard SMILES
CCCCC(C)C(=O)O- InChIKey
CVKMFSAVYPAZTQ-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Overview
2-methylhexanoic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 2-Methylhexanoic Acid
- IUPAC
- 2-methylhexanoic acid
- English name
- 2-methylhexanoic acid
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
2-METHYLHEXANOIC ACID4536-23-62-Methylcaproic acidHexanoic acid, 2-methyl-2-Hexanecarboxylic acidalpha-Methylcaproic acid2-methyl-hexanoic acidFEMA No. 3191.alpha.-Methylcaproic acidDTXSID9044241EINECS 224-883-9LUK37N0QM8
Show more names
FEMA 3191sodium 2-methylhexanoateFEMA NUMBER 3191CARBOXYLIC ACID C72-Methylhexansαureα-Methylcaproicacid2-methyl-hexanoicacia-Methylcaproic acid
BRN 1721227DTXCID7024241CVKMFSAVYPAZTQ-UHFFFAOYSA-2-METHYLHEXANOIC ACID [FHFI]RefChem:476064224-883-9InChI=1/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)2-Methylhexanoicacid
Database identifiers
- CAS
104490-70-2、4536-23-6- PubChem CID
- 20653
- DTXSID
DTXSID9044241- ChEMBL
CHEMBL1789229- ChEBI
CHEBI:138489- UNII
- LUK37N0QM8
- EC Number
- 224-883-9
- Nikkaji
- J108.732K
Properties
Computed structural properties
- XLogP
- 2.3
- 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
- 88.9
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
FragrancesFragrance Ingredient (2-Methylhexanoic acid) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.914-0.918 (20 °C/20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
miscible with alcohol, ether and water
(in ethanol)
Boiling Point105 °C (5 mm Hg)
Refractive Index1.419-1.422 (20 °C)
Physical Descriptioncolourless, oily liquid with a fruity odour
Physicochemical properties
- Melting point
- -55.77 °C · -55.77°C (estimate)
- Boiling point
- 209 · 209-210 °C (lit.)
- Density
- 0.918 g/mL · 0.918 g/mL at 25 °C (lit.)
- vapor pressure
- 0.0576 mmHg · 0.0576 mmHg ( 25 °C)(lit.)
- refractive index
- 20 · n20/D 1.422(lit.)
- FEMA
- 3191 · 3191 | 2-METHYLHEXANOIC ACID
- FLAVIS Number
- 8.035 · 08.035 | 2-Methylhexanoic acid
- Flash point
- 222 °F · 222 °F
- storage temp.
- 2 · Store at 2-8°C
- solubility
- Aqueous Base (Slightly), Chloroform (Soluble), Methanol (Slightly)
- Water Solubility
- Soluble in water
- form
- clear liquid
- pka
- 4.82 · 4.82±0.21(Predicted)
- Specific Gravity
- 0.916 · 0.916
- color
- Colorless to Light yellow
- Odor
- 10 % · at 10.00 % in dipropylene glycol. fruity cheese oily fatty lard
- Odor Type
- cheesy
- biological source
- synthetic
- JECFA Number
- 265 · 265
- BRN
- 1721227 · 1721227
- Major Application
- flavors and fragrances
- InChI
- 1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
- InChIKey
- CVKMFSAVYPAZTQ-UHFFFAOYSA-N
- SMILES
- CCCCC(C)C(O)=O
- LogP
- 2.19 · 2.19
- CAS DataBase Reference
- 4536 · 4536-23-6(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · 2-METHYLHEXANOIC ACID
- FDA UNII
- 37 N0QM8 · LUK37N0QM8
- NIST Chemistry Reference
- 2 · Hexanoic acid, 2-methyl-(4536-23-6)
- EPA Substance Registry System
- 2 · Hexanoic acid, 2-methyl- (4536-23-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05
- Signal word
- Danger
- Hazard statements
- 226 · H226-H314
- Precautionary statements
- 210 · P210-P233-P240-P280-P303+P361+P353-P305+P351+P338
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 2 · 2
- RTECS
- 8400600 · MO8400600
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29159080 · 29159080
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 1 Flam · Eye Dam. 1Flam. Liq. 3Skin Corr. 1B
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.3% (5 of 1924) of reports.
Danger
H315 (91%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1924 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Hexanoic acid, 2-methyl-
2-Methylhexanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (91%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MO8400600
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29159080
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H314
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Eye Dam. 1Flam. Liq. 3Skin Corr. 1B
- Precautionary statements
- P210-P233-P240-P280-P303+P361+P353-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationHexanoic acid, 2-methyl-: ACTIVE
Applications
Description2-methylhexanoic acid is a medium-chain fatty acid with an aliphatic tail that contains between 4 and 12 carbon atoms. It naturally occurs in Bothriochloa bladhii. 2-methylhexanoic acid has a unique profile with a great combination of cheese and fruit characteristics which work perfectly in either savory or sweet applications.
OccurrenceReported found in baked potato, grape brandy and Virginia tobacco, parmesan cheese, raw and cooked mutton, roasted lamb, cognac and black tea.
General Description2-methylhexanoic acid has been identified as one of the volatile flavor compounds in the peel and pulp of doum fruit.
Preparation methods
PreparationBy catalytic hydrogenation of hexadien-2-carboxylic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
清宁生物（江苏博泉生物科技有限公司）19352250998 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
北京东华力拓科技发展有限公司010-88425576 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
吉良化学21-62165282 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
湖北健楚生物医药有限公司027-65528353 13554206703
山东西亚化学有限公司13355009207 13355009207 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
成都润泽本土化工有限公司13096311329 028-88469284 616445927 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
济南睿通生物科技有限公司1856-3757959 18563757959
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
Additional notes
DefinitionChEBI: 2-methylhexanoic acid is a medium-chain fatty acid.
Related reactions
17 records
Linked notes
Loading…