Trimethyl orthovalerate (HCID 83755)

Names & identifiers

Preferred name: Trimethyl orthovalerate
IUPAC: 1,1,1-trimethoxypentane
English name: 1,1,1-Trimethoxypentane
Molecular formula: C8H18O3
Molecular weight: 162.23

Names & synonyms

Trimethyl orthovalerate1,1,1-TrimethoxypentanePentane, 1,1,1-trimethoxy-methyl orthovalerateOrthovaleric acid, trimethyl esterUNII-W0X9MOM6VZW0X9MOM6VZortho-n-Valeric acid trimethyl esterEINECS 237-496-5DTXSID4065654TRIMETHYL ORTHOVALERATE [MI]RefChem:191755

Show more names

trimethyl-valerateTRIMETHYL-2-VALERATE1,1,1-TrimethoxypentTriMethyl orthovalerattrimethyl protoglutate1,1,1-trimethoxy-pentan1,1,1-TRIMETHOXY-N-PENTANE

DTXCID0034481XUXVVQKJULMMKX-UHFFFAOYSA-N13820-09-2MFCD00008481TrimethylorthovalerateOrthovaleric Acid Trimethyl Ester1,1,1-Trimethoxypentane; Orthovaleric Acid Trimethyl Ester; Trimethyl Orthopentanoate1,1,1-trimethoxy-pentane

Database identifiers

CAS: 13820-09-2
PubChem CID: 83755
DTXSID: DTXSID4065654
UNII: W0X9MOM6VZ
EC Number: 237-496-5
Nikkaji: J101.448J

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 27.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 11
Formal charge: 0
Complexity: 81.1

Physicochemical properties

Boiling point: 164 · 164-166 °C (lit.)
Density: 0.941 g/mL · 0.941 g/mL at 25 °C (lit.)
refractive index: 1.408 · 1.408-1.41
Flash point: 41 °C · 41 °C
storage temp.: Flammables area
solubility: Chloroform (Slightly), DMSO, Methanol (Slightly)
form: clear liquid
color: Colorless to Almost colorless
Sensitive: Moisture Sensitive
Merck: 14 · 14,9717
BRN: 1739200 · 1739200
Stability: Unstable in acidic solution, Unstable In Acidic Solution
InChI: 1S/C8H18O3/c1-5-6-7-8(9-2,10-3)11-4/h5-7H2,1-4H3
InChIKey: XUXVVQKJULMMKX-UHFFFAOYSA-N
SMILES: CCCCC(OC)(OC)OC
CAS DataBase Reference: 13820 · 13820-09-2(CAS DataBase Reference)
FDA UNII: 0 X9MOM6VZ · W0X9MOM6VZ
NIST Chemistry Reference: 1 · Pentane, 1,1,1-trimethoxy-(13820-09-2)
EPA Substance Registry System: 1 · Pentane, 1,1,1-trimethoxy- (13820-09-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319
Precautionary statements: 210 · P210-P302+P352-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,F
Risk Statements: 36 · 36/37/38-10-36/38
Safety Statements: 37 · 37/39-26-16-36
RIDADR: 1993 · 1993
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29159000 · 29159000
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: 1993
hs_code: 29159000
risk_code: 36/37/38-10-36/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi,F
safety_code: 37/39-26-16-36
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H315-H319
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2
Precautionary statements: P210-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPentane, 1,1,1-trimethoxy-: INACTIVE

Applications · 3 items

UsesTrimethyl orthovalerate is used in the synthesis of 1,2,4-triazolo[1,5-c]pyrimidine derivatives as human adenosine A3 receptor ligands. It can also be used as a precursor to prepare N-sulfonyl and N-sulfinyl imines and imidates.

UsesTrimethyl orthovalerate has been used in the preparation of:various 9-O-acyl derivatives of N-acetyl- and N-glycoloyl-neuraminic acid2-methyl, 2-ethyl, 2-propyl and 2-butyl-3-benzimidazolyl-4(3H)-quinazolinones

General DescriptionKinetics of unimolecular gas-phase elimination of trimethyl orthovalerate has been investigated.