8-Methoxy-8-oxooctanoic acid

HCID 554191CAS 3946-32-5
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)CCCCCCC(=O)O
InChIKey
KOVPXZDUVJGGFU-UHFFFAOYSA-N
Molecular formula
C9H16O4
Average molar mass
188.22 g/mol
Monoisotopic mass
188.10485899

Names & identifiers

Preferred name
8-Methoxy-8-oxooctanoic acid
IUPAC
8-methoxy-8-oxooctanoic acid
English name
SUBERIC ACID MONOMETHYL ESTER
Molecular formula
C9H16O4
Molecular weight
188.22

Names & synonyms

8-Methoxy-8-oxooctanoic acidRefChem:548222609-687-7Suberic acid monomethyl ester3946-32-5Monomethyl SuberateMonomethyl octanoateMFCD00004427Methyl Hydrogen SuberateOctanedioic Acid Monomethyl EsterSCHEMBL623551S0440
Show more names
MonomethylSuberate>Monomethyl OctaneoateSuberic acid MonoMethyMonomethyl octanedioateSUBERIC ACID MONOMETHYLTestosterone Impurity 47
8-Methoxy-8-oxooctanoic acid #DTXSID90339174CS-W001958SubericacidmonomethylesterSuberic acid MonoMethy esterA8736527-methoxycarbonylheptanoic acid8-methoxy-8-oxo-octanoic acid

Database identifiers

CAS
3946-32-5
PubChem CID
554191
DTXSID
DTXSID90339174
EC Number
609-687-7
Nikkaji
J236.647I

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
63.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
8
Heavy atoms
13

Physicochemical properties

Melting point
17 · 17-19 °C (lit.)
Boiling point
185 · 185-186 °C/18 mmHg (lit.)
Density
1.047 g/mL · 1.047 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.444(lit.)
Flash point
230 °F · >230 °F
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
hs_code
29171900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 3 items

UsesMonomethyl Suberate was used in the synthetic preparation of Prostaglandin E1 (P838600), a primary prostaglandin and a peripheral vasodilator.

UsesSuberic acid monomethyl ester was used in the synthetic preparation of Prostaglandin E1 (P838600), a primary prostaglandin and a peripheral vasodilator.

General DescriptionThe effects of suberic acid monomethyl ester (monomethyl suberate) on liver lactate metabolism was studied.

Upstream & downstream products

Suppliers50 total

北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [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]

Related reactions

32 records
New reaction record

Linked notes

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8-Methoxy-8-oxooctanoic acid (HCID 554191)｜Huagongshe