CAS 7367-87-5 Methyl 3-hydroxyoctanoate (HCID 110974)

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Basic information

CAS: 7367-87-5
Standard SMILES: CCCCCC(O)CC(=O)OC
InChIKey: FHWBTAQRRDZDIY-UHFFFAOYSA-N
Molecular formula: C9H18O3
Average molar mass: 174.24 g/mol
Monoisotopic mass: 174.12559444

Names & identifiers

Preferred name: Methyl 3-hydroxyoctanoate
IUPAC: methyl 3-hydroxyoctanoate
English name: DL-B-HYDROXYCAPRYLIC ACID METHYL ESTER
Molecular formula: C9H18O3
Molecular weight: 174.23742

Names & synonyms

Methyl 3-hydroxyoctanoate7367-87-53-hydroxyoctanoic acid methyl ester85549-54-8UQU7C4XEV7Octanoic acid, 3-hydroxy-, methyl esterEINECS 230-917-3METHYL 3-HYDROXYCAPRYLATEDTXSID70276098.BETA.-HYDROXYOCTANOIC ACID METHYL ESTERRefChem:157492DTXCID70227449

Show more names

DL-β-Hydroxycaprylic acid methyl esterMethyl 3-hydroxyoctanoate, 3-Hydroxyoctanoic acid derivative

BETA-HYDROXYOCTANOIC ACID METHYL ESTER230-917-3FHWBTAQRRDZDIY-UHFFFAOYSA-NDL-B-HYDROXYCAPRYLIC ACID METHYL ESTER3-Hydroxy octanoic acid methyl esterMFCD00133278Methyl3-hydroxyoctanoateUNII-UQU7C4XEV7

Database identifiers

CAS: 7367-87-5、85549-54-8
PubChem CID: 110974
DTXSID: DTXSID70276098
UNII: UQU7C4XEV7
EC Number: 230-917-3
Nikkaji: J140.295A

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 12
Formal charge: 0
Complexity: 123

Physicochemical properties

storage temp.: 20 °C · −20°C
EWG's Food Scores: 1 · 1
WGK Germany: 3 · 3

Safety & regulation

Safety data

wgk: 3

Chemistry & industry

Suppliers17 total

安徽合诺生物科技有限公司0555-2761852

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

安徽合诺生物科技有限公司18455579438

南京代盟化工有限公司02566880956 · [email protected]

上海合寰化工科技有限公司18621911604 · [email protected]

Related reactions

2 records

New reaction record

HRID 181793As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 479845As reactantuspto-grants-2003_11

Compound notes

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