Basic information
- CAS
871-70-5- Standard SMILES
O=C(O)CCCCCCCCCCCCCCCCC(=O)O- InChIKey
BNJOQKFENDDGSC-UHFFFAOYSA-N- Molecular formula
- C18H34O4
- Average molar mass
- 314.5 g/mol
- Monoisotopic mass
- 314.24570956
Overview
Octadecanedioic acid is an alpha,-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups. It is a conjugate acid of an octadecanedioate and an octadecanedioic acid anion. It derives from a hydride of an octadecane.
Names & identifiers
- Preferred name
- Octadecanedioic acid
- IUPAC
- octadecanedioic acid
- English name
- Octadecanedioic acid
- Molecular formula
- C18H34O4
- Molecular weight
- 314.46
Names & synonyms
Octadecanedioic acid871-70-5Octadecane-1,18-dioic acidRSZ6PQ0QQJDTXSID1074331CHEBI:133086RefChem:167600DTXCID9048564617-978-51,18-Octadecanedioic acid1,16-Hexadecanedicarboxylic acidOctadecandisure
Show more names
18-octadecanedioic acidOCTADECANEDIOIC ACID USP/EP/BPOctadecadioic acidOctadecanedionic Acid18-Octadecadioic acid
1,18-Octadecadioic acidHexadecanedicarboxylic acidMFCD001423691,18-OctadecanedioateOctadecanedioateUNII-RSZ6PQ0QQJOCTADECANEDIOICACID1,16-Hexadecanedicarboxylate
Database identifiers
- CAS
871-70-5- PubChem CID
- 70095
- DTXSID
DTXSID1074331- ChEBI
CHEBI:133086- UNII
- RSZ6PQ0QQJ
- EC Number
- 442-490-2、617-978-5
- Nikkaji
- J22.522C
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 17
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 248
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 125 °C · 125°C
- Boiling point
- 480.9 · 480.9±18.0 °C(Predicted)
- Density
- 0.998 · 0.998±0.06 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.486 · 1.486
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- within almost transparency in hot Methanol
- pka
- 4.48 · 4.48±0.10(Predicted)
- form
- Liquid
- color
- White to Almost white
- Water Solubility
- 148.5 μg/L · 148.5μg/L at 25℃
- InChI
- InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)
- InChIKey
- BNJOQKFENDDGSC-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CCCCCCCCCCCCCCCCC(O)=O
- LogP
- 6.121 · 6.121
- CAS DataBase Reference
- 871 · 871-70-5(CAS DataBase Reference)
- FDA UNII
- 6 PQ0QQJ · RSZ6PQ0QQJ
- EPA Substance Registry System
- Octadecanedioic acid (871-70-5)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 · P280-P261-P271
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39-24
- TSCA
- TSCA listed
- HS Code
- 38231100 · 38231100
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (41 of 41) of all reports.
Not Classified
Aggregated GHS information provided per 41 reports by companies from 1 notifications to the ECHA C&L Inventory.
This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.
Warning
H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 1,18-octadecanedioic acid (EC: 442-490-2)
Hazard Classes and Categories
Skin Irrit. 2 (60%)
Not Classified
Safety data
- tsca
- TSCA listed
- hs_code
- 38231100
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39-24
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P280-P261-P271
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
General Manufacturing InformationOctadecanedioic acid: ACTIVE
Applications
UsesOctadecanedioic Acid is one of the fine particle pollutant emissions from the fireplace combustion of woods grown in Southern USA.
Upstream & downstream products
Downstream products
Suppliers100 total
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]
河北创海生物科技有限公司+86-86-13131129325 · [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]
韶远科技（上海）有限公司4000665055 · [email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
苏州泽厚生物科技有限公司0512-68716880 19984816880 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海先尔化学科技有限公司021-021-60556752 15800818924 · [email protected]
上海思英化工科技有限公司021-64502386 18017349250 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
医恩医疗系统研发（上海）有限公司021-58958002 18930822973 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
上海比阳实业有限公司+86-15021878111 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
安徽海康药业有限责任公司86-0556-5800026 17709662922 · [email protected]
Beckmann-Kenko GmbH+49 4241 9308 88 · [email protected]
江苏恒沛药物科技有限公司65218020 18248732722 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
广州康瑞泰药业有限公司020-82185713,82185709 13418171485 · [email protected]
天津卡普希科技有限公司022-66211079 13212288319 · [email protected]
重庆福腾医药有限公司18696571988 · [email protected]
德州佳泰化工科技有限公司17653471880 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
四川安派博生物科技有限公司028-65294243 18682730901 · [email protected]
湖南华腾制药有限公司400-8592883 15367835770 · [email protected]
山东君泰药业有限公司15901008306 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
上海鑫凯化学科技有限公司021-58930698 15921516558 · [email protected]
无锡亚肽生物科技有限公司0510-83583050 13771062561 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
铜陵恒优生物科技有限公司021-50426030 13856289449;13124863828 · [email protected]
上海巨启化学科技有限公司+86-021-34943721 +86-18616806816 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
成都赛诺宁科技有限公司28-87999436 02887999436 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
珠海柏瑞医药科技有限公司0756-8699456 13427714006 · [email protected]
Additional notes
DefinitionChEBI: An alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups.
Related reactions
7 records
Compound notes
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