Hexadecanedioic acid

HCID 10459
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Basic information

CAS
505-54-4
Standard SMILES
O=C(O)CCCCCCCCCCCCCCC(=O)O
InChIKey
QQHJDPROMQRDLA-UHFFFAOYSA-N
Molecular formula
C16H30O4
Average molar mass
286.41 g/mol
Monoisotopic mass
286.21440944

Overview

Hexadecanedioic acid is an alpha,-dicarboxylic acid that is the 1,14-dicarboxy derivative of tetradecane. It has a role as a human metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a hexadecanedioate(2-).

Names & identifiers

Preferred name
Hexadecanedioic acid
IUPAC
hexadecanedioic acid
English name
HEXADECANEDIOIC ACID
Molecular formula
C16H30O4
Molecular weight
286.41

Names & synonyms

HEXADECANEDIOIC ACID505-54-4Thapsic acid1,16-Hexadecanedioic acid1,14-Tetradecanedicarboxylic acidCHEBI:73722SVZ90045Y2NSC-15164DTXSID2060129RefChem:145955DTXCID9040847208-013-5
Show more names
HEXADECANEhexadecanedioateHEXADECANE DIACIDHexadecandioic AcidDICARBOXYLIC ACID C16HexadecanedioicAcid>Hexadecanedioicacid,94%
Hexadecane-1,16-dioic acidMFCD00002746ThapsateThaspic acidHEXADECANEDIOICACIDSCHEMBL36069MEGxp0_000578a,w-Tetradecanedicarboxylic acid

Database identifiers

CAS
505-54-4
PubChem CID
10459
DTXSID
DTXSID2060129
ChEMBL
CHEMBL4519590
ChEBI
CHEBI:73722
UNII
SVZ90045Y2
EC Number
208-013-5
Nikkaji
J11.794C

Properties

Computed structural properties

XLogP
5.4
Topological polar surface area
74.6 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
15
Heavy atoms
20

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
SpringerMaterials PropertiesBoiling point
Melting Point120 - 123 °C
Physical DescriptionSolid

Physicochemical properties

Melting point
120 · 120-123 °C(lit.)
Boiling point
451.08 °C · 451.08°C (rough estimate)
Density
1.0351 · 1.0351 (rough estimate)
vapor pressure
0 Pa · 0Pa at 25℃
refractive index
1.4485 · 1.4485 (estimate)
storage temp.
30 °C · Store below +30°C.

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (50%): 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 18-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27395
Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
tsca
TSCA listed
hs_code
29171900
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

General Manufacturing InformationHexadecanedioic acid: ACTIVE

Applications

UsesHexadecanedioic Acid is a useful research intermediate for the studies of blood pressure regulations in humans. Hexadecandedioate works in collaboration with SLCO1B1 as a potential therapy for statin.

UsesHexadecanedioic Acid is a useful research intermediate for the studies of blood pressure regulations in humans. Hexadecandedioate works in collaboration with SLCO1B1 as a potential therapy for statin.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [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]
T&W GROUP021-61551611 13296011611 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

Additional notes

DefinitionChEBI: An alpha,omega-dicarboxylic acid that is the 1,14-dicarboxy derivative of tetradecane.

Related reactions

12 records
New reaction record

Compound notes

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