Basic information
- CAS
1011-85-4- Standard SMILES
COC(=O)C1CCC(C(=O)O)CC1- InChIKey
ZQJNPHCQABYENK-UHFFFAOYSA-N- Molecular formula
- C9H14O4
- Average molar mass
- 186.2 g/mol
- Monoisotopic mass
- 186.08920893
Names & identifiers
- Preferred name
- 4-(Methoxycarbonyl)cyclohexane-1-carboxylic acid
- IUPAC
- 4-methoxycarbonylcyclohexane-1-carboxylic acid
- English name
- trans-1,4-Cyclohexanedicarboxylic acid monomethyl ester
- Molecular formula
- C9H14O4
- Molecular weight
- 186.21
Names & synonyms
32529-79-64-(methoxycarbonyl)cyclohexane-1-carboxylic acid(1r,4r)-4-(methoxycarbonyl)cyclohexanecarboxylic acidMonomethyl trans-1,4-CyclohexanedicarboxylateDTXSID00905945RefChem:516260DTXCID201335046640-525-8688-950-8927-226-015177-67-01011-85-4
Show more names
trans-4-(Methoxycarbonyl)Methyl trans-1,4-cyclohexanedicarboxylateMonmethyl trans-1,4-cyclohexanedicarboxylateMethyl trans-4-carboxycyclohexane-1-carboxylate4(METHOXY CARBONYL) CYCLOHEXANE CARBOXYLIC ACID4-CYCLOHEXANEDICARBOXYLIC ACID MONOMETHYL ESTERTRANS-1,4-CYCLOHEXANEDICARBOXYLIC ACID MONOMETHYLTRANS-4-CARBOMETHOXYCYCLOHEXANE-1-CARBOXYLIC ACID
TRANS-1,4-CYCLOHEXANEDICARBOXYLIC ACID MONOMETHYL ESTERcis-4-(Methoxycarbonyl)cyclohexanecarboxylic acid4-(methoxycarbonyl)cyclohexanecarboxylic acidtrans-4-(Methoxycarbonyl)cyclohexanecarboxylic acid4-Carbomethoxy-cyclohexane-1-carboxylic acid(1r,4r)-4-(methoxycarbonyl)cyclohexane-1-carboxylic acidcis-4-Carbomethoxycyclohexane-1-carboxylic acid4-methoxycarbonylcyclohexanecarboxylic acid
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 204
Physicochemical properties
- Melting point
- 126 to · 126.0 to 130.0 °C
- Boiling point
- 303.1 · 303.1±35.0 °C(Predicted)
- Density
- 1.191 · 1.191±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 4.66 · 4.66±0.10(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C9H14O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7-
- InChIKey
- ZQJNPHCQABYENK-LJGSYFOKSA-N
- SMILES
- [C@@H]1(C(OC)=O)CC[C@@H](C(O)=O)CC1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 260 · P260-P280-P312
- Risk Statements
- 36 · 36/37/38
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Acute Tox. 4 (92.9%)
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- hs_code
- 2917200090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P260-P280-P312
Chemistry & industry
Applications
UsesTrans-cyclohexane-1,4-dicarboxylic acid monomethyl ester is a carboxylic acid ester derivative, used as organic reagents.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers39 total
上海策嵘生物科技有限公司[email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
杭州达康新材料有限公司18753078059 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Related reactions
67 records
Compound notes
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