4-Methylpentanoic acid

Modify Date: 2026-07-01 18:26:43

4-Methylpentanoic acid structure	Common Name	4-Methylpentanoic acid
	CAS Number	646-07-1	Molecular Weight	116.158
	Density	0.9±0.1 g/cm3	Boiling Point	201.0±0.0 °C at 760 mmHg
	Molecular Formula	C₆H₁₂O₂	Melting Point	-35 °C
	MSDS	Chinese USA	Flash Point	97.2±0.0 °C
	Symbol	GHS06	Signal Word	Danger

Use of 4-Methylpentanoic acid

4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].

Summary: 4-Methylpentanoic acid (isocaproic acid), Chinese name 4-甲基戊酸, CAS number 646-07-1, molecular formula C6H12O2, molecular weight 116.158. Slightly brown liquid, melting point -35 °C, boiling point 201.0±0.0 °C, density 0.9±0.1 g/cm3. Used for cheese flavoring. For research-use only, not for medical or clinical usage.

This table lists Chinese names, IUPAC names and various aliases of this chemical substance.

Name	isocaproic acid
Synonym	More Synonyms

This table contains bioactivity, target information and biological‑assay experimental data of this compound.

Description	4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].
Related Catalog	Research Areas >> Others Signaling Pathways >> Others >> Others
References	[1]. Skonieczna-Żydecka K, et al. Faecal Short Chain Fatty Acids Profile is Changed in Polish Depressive Women. Nutrients. 2018 Dec 7;10(12).

This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.

Density	0.9±0.1 g/cm3
Boiling Point	201.0±0.0 °C at 760 mmHg
Melting Point	-35 °C
Molecular Formula	C₆H₁₂O₂
Molecular Weight	116.158
Flash Point	97.2±0.0 °C
Exact Mass	116.083733
PSA	37.30000
LogP	1.66
Vapour Pressure	0.1±0.8 mmHg at 25°C
Index of Refraction	1.425
InChIKey	FGKJLKRYENPLQH-UHFFFAOYSA-N
SMILES	CC(C)CCC(=O)O
Stability	Stable. Incompatible with strong bases, strong oxidizing agents.
Water Solubility	INSOLUBLE

This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.

4-Methylpentanoic acid MSDS(Chinese)

This table summarizes toxicological test data, acute & chronic toxicity and ecological hazard parameters for this chemical.

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NR2975000

CHEMICAL NAME :: Isohexanoic acid (mixed isomers)

CAS REGISTRY NUMBER :: 646-07-1

BEILSTEIN REFERENCE NO. :: 1741912

LAST UPDATED :: 199701

DATA ITEMS CITED :: 5

MOLECULAR FORMULA :: C6-H12-O2

MOLECULAR WEIGHT :: 116.18

WISWESSER LINE NOTATION :: QV2Y1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: Open irritation test

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 2/4/1959

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration into the eye

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 2/4/1959 ** ACUTE TOXICITY DATA **

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 2050 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 2/4/1959

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 1050 uL/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 2/4/1959

This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.

Symbol	GHS06
Signal Word	Danger
Hazard Statements	H311-H315
Precautionary Statements	P280-P312
Personal Protective Equipment	Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
Hazard Codes	C:Corrosive;Xn:Harmful;
Risk Phrases	R21;R34;R38
Safety Phrases	S36/37-S45-S36/37/39-S25
RIDADR	UN 2810 6.1/PG 3
WGK Germany	3
RTECS	NR2975000
Packaging Group	III
Hazard Class	8
HS Code	29159080

This table lists upstream starting materials and downstream derivative products related to this chemical.

Precursor 10
CAS#:626-89-1 4-Methyl-1-pentanol CAS#:110-53-2 1-Bromopentane CAS#:57-57-8 β-Propiolactone CAS#:1068-55-9 ISOPROPYLMAGNES...
CAS#:201230-82-2 carbon monoxide CAS#:541-31-1 ISOAMYLTHIOL CAS#:504-85-8 4-methylpent-3-... CAS#:540-88-5 tert-Butyl acetate
CAS#:74965-92-7 5-isobutyl-2,2-... CAS#:503-74-2 3-Methylbutanoi...
DownStream 10
CAS#:1119-29-5 Pentanamide, 4-... CAS#:38136-29-7 Hexanoyl chloride CAS#:5963-14-4 UNII:LW5786QCKT CAS#:21550-01-6 1-(4-methoxyphe...
CAS#:7782-99-2 Sulfurous Acid CAS#:28659-87-2 S-2--Bromo-4-me... CAS#:2412-80-8 methyl 4-methyl... CAS#:2508-63-6 DL-Leucine, hyd...
CAS#:3123-97-5 2(3H)-Furanone,... CAS#:23327-19-7 4-hydroxy-4-met...

This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.

HS Code	2915900090
Summary	2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:5.5% General tariff:30.0%

This table lists relevant public references with title, journal and publication metadata for this compound.

Olfactometry Profiles and Quantitation of Volatile Sulfur Compounds of Swiss Tilsit Cheeses.

J. Agric. Food Chem. 63 , 7511-21, (2015)

To establish the odor profiles of three differently fabricated commercial Swiss Tilsit cheeses, analyses were conducted using headspace solid-phase microextraction gas chromatography-mass spectrometry...

Structural features of soluble cereal arabinoxylan fibers associated with a slow rate of in vitro fermentation by human fecal microbiota.

Carbohydr. Polym. 130 , 191-7, (2015)

Most soluble dietary fibers ferment rapidly in the proximal colon, potentially causing discomfort and poor tolerability. Alkali-extracted arabinoxylan isolates from corn, wheat, rice and sorghum brans...

Gut metabolites and bacterial community networks during a pilot intervention study with flaxseeds in healthy adult men.

Mol. Nutr. Food. Res. 59 , 1614-28, (2015)

Flaxseeds contain the phytoestrogens lignans that must be activated to enterolignans by intestinal bacteria. We investigated the impact of flaxseeds on fecal bacterial communities and their associatio...

This table contains target information, in‑vitro & in‑vivo assay data for this compound.

Name: Inhibition of the Burkholderia mallei acyl-homoserine lactone synthase BmaI1
Source: ICCB-Longwood/NSRB Screening Facility, Harvard Medical School
Target: autoinducer synthetase family protein [Burkholderia mallei ATCC 23344]
External Id: HMS1126

Name: Discovery of Small Molecules to Inhibit Human Cytomegalovirus Nuclear Egress
Source: ICCB-Longwood/NSRB Screening Facility, Harvard Medical School
Target: HCMV UL50
External Id: HMS1262

Name: A screen for compounds that inhibit the activity of LtaS in Staphylococcus aureus
Source: ICCB-Longwood/NSRB Screening Facility, Harvard Medical School
External Id: HMS979

Total 3, Current Page 1 of 1

This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.

Isocaproic acid

QV2Y1&1

4-Methylvaleric acid

EINECS 211-464-0

4-Methyl-n-valeric acid

MFCD00002803

4-Methylpentanoic acid

This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.

Q: What is the molecular formula of isocaproic acid?

A: Molecular formula of isocaproic acid is C6H12O2.

Q: What is the safety information for isocaproic acid?

A: Safety information for isocaproic acid: S36/37-S45-S36/37/39-S25.

Q: What is the InChIKey of isocaproic acid?

A: InChIKey of isocaproic acid is FGKJLKRYENPLQH-UHFFFAOYSA-N.

Q: What is the polar surface area (PSA) of isocaproic acid?

A: Polar surface area (PSA) of isocaproic acid is 37.30000.

Q: What is the CAS number of isocaproic acid?

A: CAS number of isocaproic acid is 646-07-1.

Q: What are the uses of isocaproic acid?

A: Main uses of isocaproic acid: 4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].

Q: What are the upstream materials of isocaproic acid?

A: Related upstream materials(CAS) of isocaproic acid: 626-89-1;110-53-2;57-57-8;1068-55-9;201230-82-2;541-31-1;504-85-8;540-88-5;74965-92-7;503-74-2.

Q: What are the downstream products of isocaproic acid?

A: Related downstream products(CAS) of isocaproic acid: 1119-29-5;38136-29-7;5963-14-4;21550-01-6;7782-99-2;28659-87-2;2412-80-8;2508-63-6;3123-97-5;23327-19-7.

Q: How is the water solubility of isocaproic acid?

A: Water solubility of isocaproic acid: INSOLUBLE.

Q: What is the SMILES notation of isocaproic acid?

A: SMILES notation of isocaproic acid is CC(C)CCC(=O)O.

This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.

Shanghai Nianxing Industrial Co., Ltd

Dayang Chem (Hangzhou) Co., Ltd.

Zhongshan Xingrui Chemical Co. , Ltd.

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Shanghai Nianxing Industrial Co., Ltd
China
Product Name: 4-Methylpentanoic acid
Price: Check
Purity: 99.0%
Delivery: 10 Day
Contact: Yang
Email: sales@echemcloud.com

Dayang Chem (Hangzhou) Co., Ltd.
China
Product Name: 4-Methylvaleric acid
Price: $Inquiry/100g $Inquiry/1kg $Inquiry/100kg $Inquiry/1000kg
Purity: 98.0%
Delivery: Inquiry
Contact: Ms Wang
Email: enquiry@dycnchem.com

Zhongshan Xingrui Chemical Co. , Ltd.
China
Product Name: 4-Methylpentanoic acid
Price: ￥Inquiry/25kg
Purity: 99.0%
Delivery: Inquiry
Contact: Wang Jie
Email: 3096638339@qq.com

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Use of 4-Methylpentanoic acid

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