Methyl hydrogen heptane-1,7-dioate

HCID 88467

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Basic information

CAS: 20291-40-1
Standard SMILES: COC(=O)CCCCCC(=O)O
InChIKey: YOLQOHRXBGFZED-UHFFFAOYSA-N
Molecular formula: C8H14O4
Average molar mass: 174.19 g/mol
Monoisotopic mass: 174.08920893

Names & identifiers

Preferred name: Methyl hydrogen heptane-1,7-dioate
IUPAC: 7-methoxy-7-oxoheptanoic acid
English name: methyl hydrogen heptane-1,7-dioate
Molecular formula: C8H14O4
Molecular weight: 174.19

Names & synonyms

20291-40-1Methyl hydrogen heptane-1,7-dioateHeptanedioic acid, monomethyl esterEINECS 243-693-7DTXSID70174166RefChem:817784DTXCID4096657243-693-77-Methoxy-7-oxoheptanoic acidHeptanedioic acid, 1-methyl esterMFCD00040445Monomethyl pimelate

Show more names

Pimelic acid 1-methyl esterHeptanedioic acid 1-methyl esterPimelic acid hydrogen 1-methyl esterPimelic acid 1-hydrogen 7-methyl ester

7-METHOXY-7-OXOHEPTANOICACIDSCHEMBL3234162AKOS025310560CS-W001494AS-443621-Methyl heptanedioatemethyl hydrogen pimelateMethyl 1,7-heptanedioate

Database identifiers

CAS: 20291-40-1
PubChem CID: 88467
DTXSID: DTXSID70174166
UNII: ES97HK2QGV
EC Number: 243-693-7
Nikkaji: J267.191C

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 12
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 5 °C · 5 °C
Boiling point: 128 °C · 128 °C(Press: 16 Torr)
Density: 1.0383 g/cm3 · 1.0383 g/cm3
storage temp.: Sealed in dry,Room Temperature
pka: 4.72 · 4.72±0.10(Predicted)
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P333+P313-P363-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationMethyl hydrogen heptane-1,7-dioate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P333+P313-P363-P501