Methyl valerate

HCID 12206

Basic information

CAS
624-24-8
Standard SMILES
CCCCC(=O)OC
InChIKey
HNBDRPTVWVGKBR-UHFFFAOYSA-N
Molecular formula
C6H12O2
Average molar mass
116.16 g/mol
Monoisotopic mass
116.08372962

Overview

Methyl valerate is a clear colorless to yellowish oily liquid. (NTP, 1992)

Names & identifiers

Preferred name
Methyl valerate
IUPAC
methyl pentanoate
English name
Methyl valerate
Molecular formula
C6H12O2
Molecular weight
116.16

Names & synonyms

METHYL VALERATEMethyl pentanoate624-24-8Pentanoic acid, methyl esterMethyl n-valerateValeric acid, methyl esterMethyl valerianateFEMA No. 2752ZW21JJJ9VNn-Valeric acid methyl esterEINECS 210-838-0BRN 1741905
Show more names
C5FEMA 2752Methyl EMethylvaleratValeric acid MCH3(CH2)3COOCH3PENTANOIC METHYL
METHYL VALERATE [FCC]METHYL VALERATE [FHFI]DTXSID9060784METHYL VALERATE [WHO-DD]4-02-00-00871 (Beilstein Handbook Reference)RefChem:818116DTXCID1043332210-838-0

Database identifiers

CAS
624-24-8
PubChem CID
12206
DTXSID
DTXSID9060784
UNII
ZW21JJJ9VN
EC Number
210-838-0
Nikkaji
J43.509K

Properties

Computed structural properties

XLogP
2
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
4
Heavy atoms
8

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Methyl valerate) -> IFRA transparency List
LogP · 2 items

1.96

1.96

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2 items

0.8947 at 68 °F (NTP, 1992) - Less dense than water; will float

0.883-0.895

Physicochemical properties

Melting point
-91 °C · -91°C
Boiling point
128 °C · 128 °C (lit.)
Density
0.875 g/mL · 0.875 g/mL at 25 °C (lit.)
vapor pressure
19.33 hPa · 19.33hPa at 20℃
FEMA
2752 · 2752 | METHYL VALERATE
refractive index
20 · n20/D 1.397(lit.)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1701) of reports.

Danger

H225 (92.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1701 reports by companies from 10 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Pentanoic acid, methyl ester

Status: Active Update: 22-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23908

Methyl pentanoate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Pentanoic acid, methyl ester: Human health tier I assessment
DOT LabelFlammable Liquid
Fire HazardsThis chemical is flammable. (NTP, 1992)
Health Hazards · 1 item

SYMPTOMS: Symptoms of exposure to this compound include skin irritation, conjunctivitis, nausea, vomiting, headache, dizziness, cyanosis, dermatitis, collapse, respiratory distress, convulsions, blistering and ulceration of the skin; gangrene, erythema, vertigo, kidney and liver damage; coma and lowered body temperature.

Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
2
tsca
TSCA listed
rtecs
YV7750500
ridadr
UN 3272 3/PG 2
hs_code
29156000

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 3 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationPentanoic acid, methyl ester: ACTIVE
Applications · 4 items

DescriptionMethyl pentanoate, commonly known as methyl valerate, is the methyl ester of pentanoic acid (valeric acid) with a fruity odor. Methyl pentanoate is commonly used in fragrances, beauty care, soap, laundry detergents at levels of 0.1 – 1 % . In a very pure form ( greater than 99.5 % ) it is used as a plasticizer in the manufacture of plastics. It is also used as an insecticide.

OccurrenceReported found in small amounts in the essential oil from the fruits of Ananas sativus Schult. Also reported present in apple, coffee, honey, kiwi, melon, papaya, pineapple, strawberry, tea, wine, blackberry, baked potato, olive, starfruit, passion fruit, soursop, Bourbon vanilla, mountain papaya and naranjilla fruit.

UsesMethyl valerate can be used:In the preparation of lankacidin C 8-valerate.As a reactant to synthesize bis(2,2,2-trifluoroethyl) 2-oxoalkylphosphonates.As a substrate in the fluorination reactions of unactivated C(sp3)H bonds using decatungstate photocatalyst and N-fluorobenzenesulfonimide.

General DescriptionClear colorless to yellowish oily liquid.

Preparation methods

PreparationBy direct esterification of valeric acid with methanol in the presence of concentrated H2SO4. Note: This ester hydrolyzes readily

Suppliers99 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
江西益众化工有限公司15307925109 15350027073 · [email protected]
阿诺西(上海)生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

Related reactions

4 records

Compound notes

Loading…