CAS 1185-39-3 2,2-Dimethylpentanoic acid (HCID 14455)

Overview

Alpha,alpha-dimethyl valeric acid is a methyl-branched fatty acid.

Names & identifiers

Preferred name: 2,2-Dimethylpentanoic acid
IUPAC: 2,2-dimethylpentanoic acid
English name: 2,2-DIMETHYLVALERIC ACID
Molecular formula: C7H14O2
Molecular weight: 130.18

Names & synonyms

2,2-Dimethylpentanoic acid1185-39-32,2-DIMETHYLVALERIC ACIDPentanoic acid, 2,2-dimethyl-Valeric acid, 2,2-dimethyl-alpha,alpha-Dimethylvaleric acidNSC-6198395233IS466DTXSID70152141RefChem:441487DTXCID5074632214-682-4

Show more names

Nsc61983NEOHEPTANOIC ACIDRARECHEM AH CK 0091TIMTEC-BB SBB007765DimethylvalericacidDIMETHYLVALERIANICACIDa,a-dimethylvalericacid2,2-dimethyl-valericaci2,2-Dimethylpentansαure

MFCD00021686BRN 1747703alpha,alpha-dimethyl valeric acid2,2-Dimethylpentanoic Acid, Pract..alpha.,.alpha.-Dimethylvaleric acid2,2-dimethyl pentanoic acid2,2-dimethyl-pentanoic acid2,2-Dimethylvaleric acid, >=97.0%

Database identifiers

CAS: 1185-39-3
PubChem CID: 14455
DTXSID: DTXSID70152141
ChEMBL: CHEMBL4871957
ChEBI: CHEBI:180000
UNII: 95233IS466
EC Number: 214-682-4
Nikkaji: J203.446H

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 105

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: -55.77 °C · -55.77°C (estimate)
Boiling point: 200 · 200-205°C
Density: 0.918 g/mL · 0.918 g/mL at 20 °C (lit.)
refractive index: 20 · n20/D 1.422
Flash point: 200 · 200-205°C
storage temp.: 2 · 2-8°C
form: clear liquid
pka: 1 · pK1:4.969 (25°C)
color: Colorless to Light yellow to Light orange
BRN: 1747703 · 1747703
InChI: 1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKey: ZRYCZAWRXHAAPZ-UHFFFAOYSA-N
SMILES: CCCC(C)(C)C(O)=O
CAS DataBase Reference: 1185 · 1185-39-3(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 95233 IS466 · 95233IS466
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 290 · H290-H314
Precautionary statements: 234 · P234-P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501-P280-P305+P351+P338-P310
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 3
WGK Germany: 3 · 3
RTECS: 6487500 · YV6487500
HS Code: 2915.6 · 2915.60.5000
HazardClass: 8 · 8
PackingGroup: II
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1C (100%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: YV6487500
ridadr: UN 3265 8/PG 3
hs_code: 2915.60.5000
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H290-H314
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P234-P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501-P280-P305+P351+P338-P310

Chemistry & industry

Applications

Uses2,2-Dimethylvaleric acid may be employed as internal standard for the liquid chromatography-mass spectrometric determination of 2,2-dimethylbutyrate (DMB) in rat plasma.

General Description2,2-Dimethylvaleric acid is a branched-chain-fatty acid. It is a structural analog of di-n-propylacetate (DPA).